| scholarly article | Q13442814 |
| P8978 | DBLP publication ID | journals/jcisd/Weininger88 |
| P356 | DOI | 10.1021/CI00057A005 |
| P8608 | Fatcat ID | release_umbf3jn4vngqpnahssrpczkr6u |
| P953 | full work available at URL | http://organica1.org/seminario/weininger88.pdf |
| https://pdfs.semanticscholar.org/3f79/83818b76a5f1b5daf9b605877ed401c8e73c.pdf | ||
| P3181 | OpenCitations bibliographic resource ID | 977397 |
| P5875 | ResearchGate publication ID | 220522151 |
| P50 | author | David Weininger | Q106353824 |
| P433 | issue | 1 | |
| P921 | main subject | simplified molecular input line entry specification | Q466769 |
| P304 | page(s) | 31-36 | |
| P577 | publication date | 1988-02-01 | |
| P1433 | published in | Journal of Chemical Information and Computer Sciences | Q104614957 |
| P1476 | title | SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules | |
| P478 | volume | 28 |
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| Q91343873 | Chemoinformatics and structural bioinformatics in OCaml |
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| Q51928211 | Chemoinformatics-based classification of prohibited substances employed for doping in sport. |
| Q106600475 | Chemoinformatics-based enumeration of chemical libraries: a tutorial |
| Q26772939 | Chemoinformatics: Achievements and Challenges, a Personal View |
| Q36264187 | Chemoinformatics: a new field with a long tradition |
| Q29387444 | Chemoinformatics—an introduction for computer scientists |
| Q57819339 | Chemometrics in QSAR |
| Q27902242 | Chemozart: a web-based 3D molecular structure editor and visualizer platform |
| Q43513381 | Chronic oral LOAEL prediction by using a commercially available computational QSAR tool |
| Q98203324 | Classification of biomass reactions and predictions of reaction energies through machine learning |
| Q51312995 | Classification of ligand molecules in PDB with fast heuristic graph match algorithm COMPLIG. |
| Q84581148 | Classification of organic molecules by molecular quantum numbers |
| Q48398067 | Classification of small molecules by two- and three-dimensional decomposition kernels. |
| Q27902281 | ClassyFire: automated chemical classification with a comprehensive, computable taxonomy |
| Q50181313 | ClogP(alk): a method for predicting alkane/water partition coefficient. |
| Q41598606 | ClustScan: an integrated program package for the semi-automatic annotation of modular biosynthetic gene clusters and in silico prediction of novel chemical structures |
| Q98648134 | Cocrystals in the Cambridge Structural Database: a network approach |
| Q54405156 | Collaborative Cheminformatics Applications |
| Q55259824 | Collection of analog series-based scaffolds from public compound sources. |
| Q108768061 | Combining Machine Learning and Computational Chemistry for Predictive Insights Into Chemical Systems |
| Q28596871 | Combining QSAR Modeling and Text-Mining Techniques to Link Chemical Structures and Carcinogenic Modes of Action |
| Q28709665 | Combining cheminformatics methods and pathway analysis to identify molecules with whole-cell activity against Mycobacterium tuberculosis |
| Q46120577 | Combining horizontal and vertical substructure relationships in scaffold hierarchies for activity prediction |
| Q28538149 | Combining machine learning systems and multiple docking simulation packages to improve docking prediction reliability for network pharmacology |
| Q26784209 | Common Amino Acid Subsequences in a Universal Proteome--Relevance for Food Science |
| Q36659518 | Comparative Ab-Initio Study of Substituted Norbornadiene-Quadricyclane Compounds for Solar Thermal Storage. |
| Q39990003 | Comparative PBT screening using (Q)SAR tools within REACH legislation |
| Q30401651 | Comparative QSAR analyses of competitive CYP2C9 inhibitors using three-dimensional molecular descriptors. |
| Q91717451 | Comparative dataset of experimental and computational attributes of UV/vis absorption spectra |
| Q83858015 | Comparative modeling of UDP-N-acetylmuramoyl-glycyl-D-glutamate-2, 6-diaminopimelate ligase from Mycobacterium leprae and analysis of its binding features through molecular docking studies |
| Q33515060 | Comparative virtual screening and novelty detection for NMDA-GlycineB antagonists |
| Q92268983 | Comparing Molecular Patterns Using the Example of SMARTS: Applications and Filter Collection Analysis |
| Q91871988 | Comparison Study of Computational Prediction Tools for Drug-Target Binding Affinities |
| Q41743289 | Comparison of Cramer classification between Toxtree, the OECD QSAR Toolbox and expert judgment |
| Q30993092 | Comparison of a neural net-based QSAR algorithm (PCANN) with Hologram- and multiple linear regression-based QSAR approaches: application to 1,4-dihydropyridine-based calcium channel antagonists. |
| Q104495249 | Comparison of computational chemistry methods for the discovery of quinone-based electroactive compounds for energy storage |
| Q33444071 | Comparison of ligand- and structure-based virtual screening on the DUD data set. |
| Q114677105 | Comparison of structure- and ligand-based scoring functions for deep generative models: a GPCR case study |
| Q30486230 | Comparison of ultra-fast 2D and 3D ligand and target descriptors for side effect prediction and network analysis in polypharmacology. |
| Q46034215 | Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry. |
| Q33944326 | Composition and applications of focus libraries to phenotypic assays |
| Q57016935 | Compound Collection Preparation for Virtual Screening |
| Q57239308 | Compound Lipophilicity as a Descriptor to Predict Binding Affinity (1/Km) in Mammals |
| Q62703800 | Comprehensive and Empirical Evaluation of Machine Learning Algorithms for Small Molecule LC Retention Time Prediction |
| Q58034898 | Comprehensive and empirical evaluation of machine learning algorithms for LC retention time prediction |
| Q33512310 | Comprehensive characterization of cytochrome P450 isozyme selectivity across chemical libraries |
| Q38916352 | Comprehensive curation and analysis of fungal biosynthetic gene clusters of published natural products. |
| Q90957679 | Comprehensive ensemble in QSAR prediction for drug discovery |
| Q30682117 | Computation of the physio-chemical properties and data mining of large molecular collections |
| Q60238393 | Computational Analysis of Kinase Inhibitors Identifies Promiscuity Cliffs across the Human Kinome |
| Q123351277 | Computational Approaches to Enzyme Inhibition by Marine Natural Products in the Search for New Drugs |
| Q55183209 | Computational Chemical Synthesis Analysis and Pathway Design. |
| Q56980255 | Computational Design and Selection of Optimal Organic Photovoltaic Materials |
| Q47557040 | Computational Drug Repositioning using Low-Rank Matrix Approximation and Randomized Algorithms |
| Q108588683 | Computational Investigation Identified Potential Chemical Scaffolds for Heparanase as Anticancer Therapeutics |
| Q90788235 | Computational Investigation of Drug Phototoxicity: Photosafety Assessment, Photo-Toxophore Identification, and Machine Learning |
| Q64119813 | Computational Prediction of Drug-Target Interactions via Ensemble Learning |
| Q28546991 | Computational Structure-Based De Novo Design of Hypothetical Inhibitors against the Anti- Inflammatory Target COX-2 |
| Q92352074 | Computational determination of hERG-related cardiotoxicity of drug candidates |
| Q101222842 | Computational drug repositioning based on multi-similarities bilinear matrix factorization |
| Q33444092 | Computational fragment-based approach at PDB scale by protein local similarity |
| Q92864850 | Computational high-throughput screening of polymeric photocatalysts: exploring the effect of composition, sequence isomerism and conformational degrees of freedom |
| Q35069159 | Computational ligand-based rational design: Role of conformational sampling and force fields in model development. |
| Q33826560 | Computational methods for the prediction of 'drug-likeness' |
| Q26997089 | Computational methods in drug discovery |
| Q38715258 | Computational methods to identify metabolic sub-networks based on metabolomic profiles. |
| Q49604743 | Computational prediction of drug-target interactions using chemogenomic approaches: an empirical survey. |
| Q39739893 | Computational screening for membrane-directed inhibitors of mast cell activation |
| Q33595717 | Computational tools for the interactive exploration of proteomic and structural data. |
| Q40418626 | Computer Modeling of Spin Labels: NASNOX, PRONOX, and ALLNOX. |
| Q52312915 | Computer prediction of possible toxic action from chemical structure: an update on the DEREK system. |
| Q34581569 | Computer systems for the prediction of xenobiotic metabolism |
| Q47133184 | Computer-Assisted Retrosynthesis Based on Molecular Similarity. |
| Q30386672 | Computer-Assisted Synthetic Planning: The End of the Beginning. |
| Q34438895 | Computer-based de novo design of drug-like molecules |
| Q51826706 | Computerized pathway elucidation for hydroxyl radical-induced chain reaction mechanisms in aqueous phase advanced oxidation processes. |
| Q34385618 | Computing Relative Free Energies of Solvation using Single Reference Thermodynamic Integration Augmented with Hamiltonian Replica Exchange |
| Q64123620 | Conditional Molecular Design with Deep Generative Models |
| Q58489162 | Conformational Analysis: 2 |
| Q90628241 | Conformational Preference of Macrocycles Investigated by Ion-Mobility Mass Spectrometry and Distance Geometry Modeling |
| Q43150318 | Congener-specific organic carbon-normalized soil and sediment-water partitioning coefficients for the C1 through C8 perfluoroalkyl carboxylic and sulfonic acids |
| Q58346665 | Consideration of reactivity to acute fish toxicity ofα,β-unsaturated carbonyl ketones and aldehydes |
| Q27499214 | Consistency of systematic chemical identifiers within and between small-molecule databases |
| Q89363109 | Constant size descriptors for accurate machine learning models of molecular properties |
| Q52398725 | Constitutional, configurational and conformational analysis of transition metal coordination complexes. |
| Q90448352 | Constrained Bayesian optimization for automatic chemical design using variational autoencoders |
| Q91584208 | Construction and Analysis of Molecular Association Network by Combining Behavior Representation and Node Attributes |
| Q33216459 | Construction of a virtual combinatorial library using SMILES strings to discover potential structure-diverse PPAR modulators |
| Q98653680 | Continuous Molecular Representations of Ionic Liquids |
| Q91317065 | ContraDRG: Automatic Partial Charge Prediction by Machine Learning |
| Q47770444 | Convolutional Embedding of Attributed Molecular Graphs for Physical Property Prediction |
| Q60923468 | Convolutional neural network based on SMILES representation of compounds for detecting chemical motif |
| Q81308973 | Core trees and consensus fragment sequences for molecular representation and similarity analysis |
| Q58486717 | Correlation and prediction of critical micelle concentration using polar surface area and LFER methods |
| Q96587674 | Correlation intensity index: Building up models for mutagenicity of silver nanoparticles |
| Q45761652 | Critical assessment of liquid density estimation methods for multifunctional organic compounds and their use in atmospheric science |
| Q113565370 | CrystalNets.jl: Identification of Crystal Topologies |
| Q31121349 | Curating and Preparing High-Throughput Screening Data for Quantitative Structure-Activity Relationship Modeling |
| Q41790712 | CurlySMILES: a chemical language to customize and annotate encodings of molecular and nanodevice structures |
| Q35646599 | Current Challenges in Development of a Database of Three-Dimensional Chemical Structures |
| Q56399692 | Current and Future Challenges for Collaborative Computational Technologies for the Life Sciences |
| Q98281127 | Current development of integrated web servers for preclinical safety and pharmacokinetics assessments in drug development |
| Q104692233 | Current methods and challenges for deep learning in drug discovery |
| Q37119577 | Current trends and future requirements for the mass spectrometric investigation of microbial, mammalian and plant metabolomes |
| Q48197821 | Customizable Generation of Synthetically Accessible, Local Chemical Subspaces. |
| Q33854645 | CycloPs: generating virtual libraries of cyclized and constrained peptides including nonnatural amino acids |
| Q60432517 | Cytotoxicity of selected imidazolium-derived ionic liquids in the human Caco-2 cell line. Sub-structural toxicological interpretation through a QSAR study |
| Q72240654 | DBMAKER: a set of programs to generate three-dimensional databases based upon user-specified criteria |
| Q109228678 | DECIMER 1.0: deep learning for chemical image recognition using transformers |
| Q109228844 | DECIMER: towards deep learning for chemical image recognition |
| Q113121815 | DECIMER—hand-drawn molecule images dataset |
| Q30884784 | DG-AMMOS: a new tool to generate 3d conformation of small molecules using distance geometry and automated molecular mechanics optimization for in silico screening |
| Q32068689 | DIVSEL and COMPLIB--strategies for the design and comparison of combinatorial libraries using pharmacophoric descriptors |
| Q56284348 | DNAmod: the DNA modification database |
| Q64097192 | DNAmod: the DNA modification database |
| Q55381330 | DPubChem: a web tool for QSAR modeling and high-throughput virtual screening. |
| Q102055083 | DRACON: disconnected graph neural network for atom mapping in chemical reactions |
| Q38952212 | Dark chemical matter as a promising starting point for drug lead discovery |
| Q96615446 | Data Augmentation and Pretraining for Template-Based Retrosynthetic Prediction in Computer-Aided Synthesis Planning |
| Q111150617 | Data Ecosystems for Scientific Experiments: Managing Combustion Experiments and Simulation Analyses in Chemical Engineering |
| Q59586210 | Data Management and Processing in Toxicoinformatics: From Chemical Databases to Automatic Extraction of Unstructured Resources |
| Q112053034 | Data considerations for predictive modeling applied to the discovery of bioactive natural products |
| Q30947005 | Data mining and machine learning techniques for the identification of mutagenicity inducing substructures and structure activity relationships of noncongeneric compounds |
| Q30746483 | Data model, dictionaries, and desiderata for biomolecular simulation data indexing and sharing |
| Q24811043 | Data quality in predictive toxicology: identification of chemical structures and calculation of chemical properties |
| Q100763975 | Data set of activity cliffs with single-atom modification and associated X-ray structure information for medicinal and computational chemistry applications |
| Q92714861 | Data structures for compound promiscuity analysis: promiscuity cliffs, pathways and promiscuity hubs formed by inhibitors of the human kinome |
| Q33850046 | Data-driven high-throughput prediction of the 3-D structure of small molecules: review and progress |
| Q30882770 | DataWarrior: an open-source program for chemistry aware data visualization and analysis |
| Q30488180 | Databases of Conformations and NMR Structures of Glycan Determinants |
| Q46714174 | Databases of the thiotemplate modular systems (CSDB) and their in silico recombinants (r-CSDB). |
| Q89941104 | Datasets and their influence on the development of computer assisted synthesis planning tools in the pharmaceutical domain |
| Q61960977 | De Novo Molecular Design |
| Q91746940 | De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping |
| Q90331243 | De Novo Molecule Design by Translating from Reduced Graphs to SMILES |
| Q108126778 | De novo design and bioactivity prediction of SARS-CoV-2 main protease inhibitors using recurrent neural network-based transfer learning |
| Q47822109 | De novo drug design using multiobjective evolutionary graphs. |
| Q100996160 | De novo generation of optically active small organic molecules using Monte Carlo tree search combined with recurrent neural network |
| Q111522379 | Dealing with a data-limited regime: Combining transfer learning and transformer attention mechanism to increase aqueous solubility prediction performance |
| Q97423660 | Decoding the Role of Sphingosine-1-Phosphate in Asthma and Other Respiratory System Diseases Using Next Generation Knowledge Discovery Platforms Coupled With Luminex Multiple Analyte Profiling Technology |
| Q48098790 | Deep Generative Models for Molecular Science |
| Q99635407 | Deep Learning Driven GC-MS Library Search and Its Application for Metabolomics |
| Q62496471 | Deep Learning for Drug Design: an Artificial Intelligence Paradigm for Drug Discovery in the Big Data Era |
| Q92717165 | Deep Learning in Chemistry |
| Q91627808 | Deep Reinforcement Learning for Multiparameter Optimization in de novo Drug Design |
| Q104516140 | Deep inverse reinforcement learning for structural evolution of small molecules |
| Q111150139 | Deep learning allows genome-scale prediction of Michaelis constants from structural features |
| Q104130097 | Deep learning and generative methods in cheminformatics and chemical biology: navigating small molecule space intelligently |
| Q109332102 | Deep learning for molecular design—a review of the state of the art |
| Q91275350 | Deep learning for molecular generation |
| Q91782845 | Deep learning of pharmacogenomics resources: moving towards precision oncology |
| Q112647788 | Deep learning-driven prediction of drug mechanism of action from large-scale chemical-genetic interaction profiles |
| Q91615953 | DeepAffinity: interpretable deep learning of compound-protein affinity through unified recurrent and convolutional neural networks |
| Q95936404 | DeepCDA: Deep Cross-Domain Compound-Protein Affinity Prediction through LSTM and Convolutional Neural Networks |
| Q64116232 | DeepChemStable: Chemical Stability Prediction with an Attention-Based Graph Convolution Network |
| Q105667104 | DeepGraphMolGen, a multi-objective, computational strategy for generating molecules with desirable properties: a graph convolution and reinforcement learning approach |
| Q91753678 | DeepScaffold: A Comprehensive Tool for Scaffold-Based De Novo Drug Discovery Using Deep Learning |
| Q51766237 | Definition of the applicability domains of knowledge-based predictive toxicology expert systems by using a structural fragment-based approach. |
| Q47590087 | Demonstration of a consensus approach for the calculation of physicochemical properties required for environmental fate assessments |
| Q48516107 | Descriptions and Implementations of DL_F Notation: A Natural Chemical Expression System of Atom Types for Molecular Simulations. |
| Q51311524 | Descriptor collision and confusion: toward the design of descriptors to mask chemical structures. |
| Q104111956 | Design and Synthesis of DDR1 Inhibitors with a Desired Pharmacophore Using Deep Generative Models |
| Q83194951 | Design and evaluation of bonded atom pair descriptors |
| Q85323792 | Design of a three-dimensional multitarget activity landscape |
| Q98631372 | Design of novel ROCK inhibitors using fragment-based de novo drug design approach |
| Q81785248 | Design of small-sized libraries by combinatorial assembly of linkers and functional groups to a given scaffold: application to the structure-based optimization of a phosphodiesterase 4 inhibitor |
| Q31150065 | Design of virtual libraries of umami-tasting molecules |
| Q27655533 | Design, synthesis, and evaluation of N-acyl modified sialic acids as inhibitors of adenoviruses causing epidemic keratoconjunctivitis |
| Q31155307 | Design, synthesis, and evaluation of potential inhibitors of nitric oxide synthase. |
| Q35344390 | Designing "high-affinity, high-specificity" glycosaminoglycan sequences through computerized modeling |
| Q99365339 | Designing and understanding light-harvesting devices with machine learning |
| Q62741700 | Designing in the Face of Uncertainty: Exploiting Electronic Structure and Machine Learning Models for Discovery in Inorganic Chemistry |
| Q30985789 | Detailed analysis of scoring functions for virtual screening |
| Q45034619 | Detection and assignment of common scaffolds in project databases of lead molecules |
| Q47578836 | Detection of Network Motif Based on a Novel Graph Canonization Algorithm from Transcriptional Regulation Networks. |
| Q48092110 | Determination of hERG channel blockers using a decision tree |
| Q42280071 | Determining chemical reactivity driving biological activity from SMILES transformations: the bonding mechanism of anti-HIV pyrimidines. |
| Q31081033 | Developing a methodology for an inverse quantitative structure-activity relationship using the signature molecular descriptor |
| Q52118228 | Developing an in-house system to support combinatorial chemistry |
| Q30919392 | Development and evaluation of a database of dietary bioaccumulation test data for organic chemicals in fish. |
| Q30643818 | Development and screening of a polyketide virtual library for drug leads against a motilide pharmacophore |
| Q89420901 | Development and validation of an updated computational model of Streptomyces coelicolor primary and secondary metabolism |
| Q45966472 | Development of CYP3A4 inhibition models: comparisons of machine-learning techniques and molecular descriptors. |
| Q90676014 | Development of QSAAR and QAAR models for predicting fish early-life stage toxicity with a focus on industrial chemicals |
| Q52008917 | Development of a chemical structure comparison method for integrated analysis of chemical and genomic information in the metabolic pathways. |
| Q34033783 | Development of a method to consistently quantify the structural distance between scaffolds and to assess scaffold hopping potential |
| Q98731321 | Development of a new approach using mathematical modeling to predict cocktail effects of micropollutants of diverse origins |
| Q34455749 | Development of a novel fingerprint for chemical reactions and its application to large-scale reaction classification and similarity |
| Q51324629 | Development of ecotoxicity QSAR models based on partial charge descriptors for acrylate and related compounds. |
| Q58346640 | Development of models to predict fish early-life stage toxicity from acute Daphnia magna toxicity$ |
| Q107034101 | DiaNat-DB: a molecular database of antidiabetic compounds from medicinal plants |
| Q33323614 | Differentiation of AmpC beta-lactamase binders vs. decoys using classification kNN QSAR modeling and application of the QSAR classifier to virtual screening |
| Q48586057 | Digital chemistry in the Journal of Medicinal Chemistry. |
| Q104606861 | Digitizing Chemistry Using the Chemical Processing Unit: From Synthesis to Discovery |
| Q91606274 | Dimorphite-DL: an open-source program for enumerating the ionization states of drug-like small molecules |
| Q50147070 | Directed R-group combination graph: a methodology to uncover structure-activity relationship patterns in a series of analogues. |
| Q90956032 | Discovery of Novel Pyruvate Dehydrogenase Kinase 4 Inhibitors for Potential Oral Treatment of Metabolic Diseases |
| Q37534886 | Discovery of a New Class of Cathepsin K Inhibitors in Rhizoma Drynariae as Potential Candidates for the Treatment of Osteoporosis |
| Q55713185 | Distributed Representation of Chemical Fragments. |
| Q100508976 | DockCoV2: a drug database against SARS-CoV-2 |
| Q91375590 | Does the Index of Ideality of Correlation Detect the Better Model Correctly? |
| Q39846192 | Dow and Kaw,eff vs. Kow and Kaw degrees: acid/base ionization effects on partitioning properties and screening commercial chemicals for long-range transport and bioaccumulation potential. |
| Q92601556 | Drug Analogs from Fragment-Based Long Short-Term Memory Generative Neural Networks |
| Q57982010 | Drug design as a video game: A summer program integrating chemical biology and computer science |
| Q90723356 | Drug design by machine-trained elastic networks: predicting Ser/Thr-protein kinase inhibitors' activities |
| Q33888145 | Drug discovery using very large numbers of patents: general strategy with extensive use of match and edit operations |
| Q28475693 | Drug off-target effects predicted using structural analysis in the context of a metabolic network model |
| Q35868869 | Drug permeation in biomembranes: in vitro and in silico prediction and influence of physicochemical properties |
| Q90064850 | Drug repositioning based on bounded nuclear norm regularization |
| Q39788225 | Drug repositioning based on comprehensive similarity measures and Bi-Random walk algorithm |
| Q34285305 | Drug repositioning by integrating target information through a heterogeneous network model |
| Q111628515 | Drug screening with the Autodock Vina on a set of kinases without experimentally established structures |
| Q91572247 | Drug target group prediction with multiple drug networks |
| Q83363936 | Drug- and lead-likeness, target class, and molecular diversity analysis of 7.9 million commercially available organic compounds provided by 29 suppliers |
| Q101359502 | Drug-drug similarity measure and its applications |
| Q33199870 | Drug-like annotation and duplicate analysis of a 23-supplier chemical database totalling 2.7 million compounds |
| Q34308903 | ECMDB: the E. coli Metabolome Database |
| Q58012314 | EXPERIMENTS IN PREDICTING BIODEGRADABILITY |
| Q115137083 | Easy Structural Dereplication of Natural Products by Means of Predicted Carbon‐13 Nuclear Magnetic Resonance Spectroscopy Data |
| Q98155234 | Ecosystem ecology: Models for acute toxicity of pesticides towards Daphnia magna |
| Q55085065 | Effect of missing data on multitask prediction methods. |
| Q39328855 | Effects of halogenated aromatics/aliphatics and nitrogen(N)-heterocyclic aromatics on estimating the persistence of future pharmaceutical compounds using a modified QSAR model |
| Q90980603 | Efficiency of Stratification for Ensemble Docking Using Reduced Ensembles |
| Q94204611 | Efficient learning of non-autoregressive graph variational autoencoders for molecular graph generation |
| Q44291051 | Efficient microwave-assisted synthetic protocols and in silico behaviour prediction of per-substituted β-cyclodextrins |
| Q42176361 | Efficient reconstruction of metabolic pathways by bidirectional chemical search |
| Q30149545 | Efficient ring perception for the Chemistry Development Kit |
| Q34060880 | Efficient substructure searching of large chemical libraries: the ABCD chemical cartridge |
| Q44102190 | Electronic laboratory notebook: the academic point of view |
| Q61940415 | Electrostatic properties of nine fluoroquinoloneantibiotics derived directly from their crystal structure refinements |
| Q101463523 | Embedding of Molecular Structure Using Molecular Hypergraph Variational Autoencoder with Metric Learning |
| Q48137563 | Enabling the hypothesis-driven prioritization of ligand candidates in big databases: Screenlamp and its application to GPCR inhibitor discovery for invasive species control. |
| Q38373463 | Encoding of coordination complexes with XML. |
| Q53707864 | Energetic disorder in higher fullerene adducts: a quantum chemical and voltammetric study. |
| Q62491667 | Enhancing Retrosynthetic Reaction Prediction with Deep Learning Using Multiscale Reaction Classification |
| Q36794962 | Enhancing the diversity of a corporate database using chemical database clustering and analysis |
| Q91285424 | Entangled Conditional Adversarial Autoencoder for de Novo Drug Discovery |
| Q38663728 | Entering the 'big data' era in medicinal chemistry: molecular promiscuity analysis revisited |
| Q64056816 | Enzyme annotation for orphan and novel reactions using knowledge of substrate reactive sites |
| Q57693043 | Error Detection, Recovery, and Repair in the Translation of Inorganic Nomenclatures. 1. A Study of the Problem |
| Q39938786 | Estimated congener specific gas-phase atmospheric behavior and fractionation of perfluoroalkyl compounds: rates of reaction with atmospheric oxidants, air-water partitioning, and wet/dry deposition lifetimes |
| Q51259684 | Estimated pKa values for the environmentally relevant C1 through C8 perfluorinated sulfonic acid isomers. |
| Q59591152 | Estimating Screening-Level Organic Chemical Half-Lives in Humans |
| Q33843973 | Estimation of aqueous solubility of chemical compounds using E-state indices |
| Q52442564 | Estimation of maximum tolerated dose for long-term bioassays from acute lethal dose and structure by QSAR. |
| Q71803990 | Estimation of octanol-water partition coefficients from a molecular similarity parameter |
| Q52137482 | Estimation of the aqueous solubility of organic molecules by the group contribution approach. |
| Q41686378 | Estimation of the chemical-induced eye injury using a Weight-of-Evidence (WoE) battery of 21 artificial neural network (ANN) c-QSAR models (QSAR-21): part II: corrosion potential |
| Q41701502 | Estimation of the chemical-induced eye injury using a weight-of-evidence (WoE) battery of 21 artificial neural network (ANN) c-QSAR models (QSAR-21): part I: irritation potential |
| Q91397597 | Evaluation of Cross-Validation Strategies in Sequence-Based Binding Prediction Using Deep Learning |
| Q112623697 | Evaluation of deep and shallow learning methods in chemogenomics for the prediction of drugs specificity |
| Q45116911 | Evaluation of hierarchical structured representations for QSPR studies of small molecules and polymers by recursive neural networks. |
| Q93222959 | Evaluation of the applicability of existing (Q)SAR models for predicting the genotoxicity of pesticides and similarity analysis related with genotoxicity of pesticides for facilitating of grouping and read across: An EFSA funded project |
| Q56267533 | Evolution of metabolic networks: a computational frame-work |
| Q28473170 | Evolutionarily conserved substrate substructures for automated annotation of enzyme superfamilies |
| Q40931321 | Evolutionary algorithms in computer-aided molecular design |
| Q30066304 | ExCAPE-DB: an integrated large scale dataset facilitating Big Data analysis in chemogenomics |
| Q82225404 | Expanding the accessible chemical space by solid phase synthesis of bicyclic homodetic peptides |
| Q28818302 | Experimental and Chemoinformatics Study of Tautomerism in a Database of Commercially Available Screening Samples |
| Q99233954 | Experimental database of optical properties of organic compounds |
| Q56991370 | Explicit Collision Simulation of Chemical Reactions in a Graph Based Artificial Chemistry |
| Q30486817 | Exploiting open data: a new era in pharmacoinformatics |
| Q48009618 | Exploration and analysis of drug modes of action through feature integration. |
| Q46259209 | Exploring an ecotoxicity database with the OECD (Q)SAR Toolbox and DRAGON descriptors in order to prioritise testing on algae, daphnids, and fish. |
| Q30485721 | Exploring chemical space for drug discovery using the chemical universe database |
| Q89576074 | Exploring chemical space using natural language processing methodologies for drug discovery |
| Q34960153 | Exploring human metabolites using the human metabolome database |
| Q47817498 | Exploring putative inhibitors of Death Associated Protein Kinase 1 (DAPK1) via targeting Gly-Glu-Leu (GEL) and Pro-Glu-Asn (PEN) substrate recognition motifs |
| Q39152042 | Exploring target-selectivity patterns of molecular scaffolds |
| Q64103575 | Exploring the GDB-13 chemical space using deep generative models |
| Q49991525 | Exploring the chemical space of peptides for drug discovery: a focus on linear and cyclic penta-peptides. |
| Q60477198 | External validation of EPIWIN biodegradation models |
| Q47815872 | External validation of acute-to-chronic models for estimation of reproductive toxicity to Daphnia magna. |
| Q91890683 | Extracting the mechanisms and kinetic models of complex reactions from atomistic simulation data |
| Q108812226 | Extraction of organic chemistry grammar from unsupervised learning of chemical reactions |
| Q33467512 | FOG: Fragment Optimized Growth algorithm for the de novo generation of molecules occupying druglike chemical space |
| Q51997313 | Feature selection for descriptor based classification models. 1. Theory and GA-SEC algorithm. |
| Q47331750 | Fighting high molecular weight in bioactive molecules with sub-pharmacophore-based virtual screening |
| Q58582150 | Finding Potential Multitarget Ligands Using PubChem |
| Q91438279 | Finding Reactive Configurations: A Machine Learning Approach for Estimating Energy Barriers Applied to Sirtuin 5 |
| Q38054132 | Fingerprint design and engineering strategies: rationalizing and improving similarity search performance |
| Q33289155 | First round of a focused library of cholera toxin inhibitors |
| Q40411093 | First-Principles Molecular Structure Search with a Genetic Algorithm |
| Q35675402 | First-Principles Thermochemistry for the Thermal Decomposition of Titanium Tetraisopropoxide. |
| Q40399816 | First-in-class inhibitor of the T cell receptor for the treatment of autoimmune diseases. |
| Q33710873 | First-principles thermochemistry for gas phase species in an industrial rutile chlorinator |
| Q96020227 | Flavones' and Flavonols' Antiradical Structure-Activity Relationship-A Quantum Chemical Study |
| Q52230740 | Flexible docking using Tabu search and an empirical estimate of binding affinity. |
| Q91063627 | Focused Library Generator: case of Mdmx inhibitors |
| Q30880362 | Follow up: Compound data sets and software tools for chemoinformatics and medicinal chemistry applications: update and data transfer |
| Q52678840 | Formal TCA cycle description based on elementary actions. |
| Q104764744 | Formalizing atom-typing and the dissemination of force fields with foyer |
| Q47901798 | Fragment Database FDB-17. |
| Q101561748 | Fragment Library of Natural Products and Compound Databases for Drug Discovery |
| Q64986036 | Fragment-Based Ligand-Protein Contact Statistics: Application to Docking Simulations. |
| Q34314898 | Fragment-based screening by protein crystallography: successes and pitfalls |
| Q50891672 | Fragment-based similarity searching with infinite color space. |
| Q101043170 | Fragment-derived modulators of an industrial β-glucosidase |
| Q91339979 | Framework for Inverse Mapping Chemistry-Agnostic Coarse-Grained Simulation Models into Chemistry-Specific Models |
| Q64113830 | Free Accessible Databases as a Source of Information about Food Components and Other Compounds with Anticancer Activity⁻Brief Review |
| Q30720723 | Freely available compound data sets and software tools for chemoinformatics and computational medicinal chemistry applications. |
| Q51386173 | Freely available conformer generation methods: how good are they? |
| Q104743690 | From Prevention to Disease Perturbations: A Multi-Omic Assessment of Exercise and Myocardial Infarctions |
| Q57009154 | From Structure Diagrams to Visual Chemical Patterns |
| Q39419678 | From chemical metabolism to life: the origin of the genetic coding process |
| Q36404681 | From cheminformatics to structure-based design: Web services and desktop applications based on the NAOMI library |
| Q30657218 | From data point timelines to a well curated data set, data mining of experimental data and chemical structure data from scientific articles, problems and possible solutions |
| Q30887279 | From data to knowledge: chemical data management, data mining, and modeling in polymer science |
| Q91003762 | Fréchet ChemNet Distance: A Metric for Generative Models for Molecules in Drug Discovery |
| Q47750928 | Function and structure-based screening of compounds, peptides and proteins to identify drug candidates. |
| Q57269525 | Functional Evolution of Ribozyme-Catalyzed Metabolisms in a Graph-Based Toy-Universe |
| Q92205425 | Functional analysis of Rossmann-like domains reveals convergent evolution of topology and reaction pathways |
| Q111520702 | FusionDTA: attention-based feature polymerizer and knowledge distillation for drug-target binding affinity prediction |
| Q97083760 | GCN-BMP: Investigating Graph Representation Learning for DDI Prediction Task |
| Q34188353 | GLAMM: Genome-Linked Application for Metabolic Maps |
| Q46915633 | GRIND-based 3D-QSAR to predict inhibitory activity for similar enzymes, OSC and SHC. |
| Q78552744 | General and class specific models for prediction of soil sorption using various physicochemical descriptors |
| Q52981145 | General and targeted statistical potentials for protein-ligand interactions. |
| Q51053334 | Generalized workflow for generating highly predictive in silico off-target activity models. |
| Q32081096 | Generate: a program for 3-D structure generation and conformational analysis of peptides and peptidomimetics |
| Q48024105 | Generating Focused Molecule Libraries for Drug Discovery with Recurrent Neural Networks |
| Q101217998 | Generating Multibillion Chemical Space of Readily Accessible Screening Compounds |
| Q51902394 | Generation of molecular graphs for QSAR studies: an approach based on supergraphs. |
| Q97596012 | Generative network complex for the automated generation of druglike molecules |
| Q38529047 | Genome scale models of yeast: towards standardized evaluation and consistent omic integration |
| Q50906155 | Geometrical eigen-subspace framework based molecular conformation representation for efficient structure recognition and comparison. |
| Q34497044 | Get Your Atoms in Order--An Open-Source Implementation of a Novel and Robust Molecular Canonicalization Algorithm |
| Q38972432 | Getting the chemistry right: protonation, tautomers and the importance of H atoms in biological chemistry. |
| Q105826365 | Global chemical analysis of biology by mass spectrometry |
| Q57905306 | Gradient-driven molecule construction: An inverse approach applied to the design of small-molecule fixating catalysts |
| Q90455316 | Graph Convolutional Neural Networks for Predicting Drug-Target Interactions |
| Q110953804 | Graph Neural Networks for Prediction of Fuel Ignition Quality |
| Q104692226 | Graph-based generative models for de Novo drug design |
| Q37859732 | Graph-based similarity concepts in virtual screening |
| Q101058796 | GraphDTA: Predicting drug-target binding affinity with graph neural networks |
| Q95604115 | GraphDTA: Predicting drug–target binding affinity with graph neural networks |
| Q92470366 | GuacaMol: Benchmarking Models for de Novo Molecular Design |
| Q84932579 | HELM: a hierarchical notation language for complex biomolecule structure representation |
| Q28480618 | HEMD: an integrated tool of human epigenetic enzymes and chemical modulators for therapeutics |
| Q98195584 | HISTome2: a database of histone proteins, modifiers for multiple organisms and epidrugs |
| Q28817973 | HOMCOS: an updated server to search and model complex 3D structures |
| Q38438267 | Halogenated derivatives QSAR model using spectral moments to predict haloacetic acids (HAA) mutagenicity. |
| Q82842808 | Handling of tautomerism and stereochemistry in compound registration |
| Q104491130 | Heterogeneous graph inference with matrix completion for computational drug repositioning |
| Q58796441 | High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers |
| Q47720508 | High-throughput in-silico prediction of ionization equilibria for pharmacokinetic modeling |
| Q53605347 | Holographic QSAR of selected esters. |
| Q92219084 | How to Prepare a Compound Collection Prior to Virtual Screening |
| Q57068955 | Hunting for Organic Molecules with Artificial Intelligence: Molecules Optimized for Desired Excitation Energies |
| Q92980161 | Hyaluronan-Chondroitin Sulfate Anomalous Crosslinking Due to Temperature Changes |
| Q87282507 | Hydrogen Bond Basicity Prediction for Medicinal Chemistry Design |
| Q30719622 | Hydrogen bonding descriptors in the prediction of human in vivo intestinal permeability |
| Q90298836 | Hydrogen/Deuterium and 16O/18O exchange mass spectrometry can boost the reliability of the compound identification |
| Q110741727 | IFPTML Mapping of Drug Graphs with Protein and Chromosome Structural Networks vs. Pre-Clinical Assay Information for Discovery of Antimalarial Compounds |
| Q35851429 | IMG-ABC: A Knowledge Base To Fuel Discovery of Biosynthetic Gene Clusters and Novel Secondary Metabolites |
| Q42280497 | INDI: a computational framework for inferring drug interactions and their associated recommendations |
| Q92266275 | Idealization of correlations between optimal simplified molecular input-line entry system-based descriptors and skin sensitization |
| Q104699100 | Identification Schemes for Metal–Organic Frameworks To Enable Rapid Search and Cheminformatics Analysis |
| Q53588861 | Identification and optimisation of 5-amino-7-aryldihydro-1,4-diazepines as 5-HT2A ligands. |
| Q36326799 | Identification in silico and experimental validation of novel phosphodiesterase 7 inhibitors with efficacy in experimental autoimmune encephalomyelitis mice |
| Q30396689 | Identification of CLK1 Inhibitors by a Fragment-linking Based Virtual Screening |
| Q64062708 | Identification of a potential allosteric site of Golgi α-mannosidase II using computer-aided drug design |
| Q83232034 | Identification of compounds that rescue otic and myelination defects in the zebrafish adgrg6 (gpr126) mutant |
| Q93121098 | Identification of metabolites identical and similar to drugs as candidates for metabolic engineering |
| Q35003819 | Identification of new natural DNA G-quadruplex binders selected by a structure-based virtual screening approach. |
| Q32148525 | Identification of peroxisome proliferator-activated receptor ligands from a biased chemical library. |
| Q57014381 | Identifying Putative Drug Targets and Potential Drug Leads |
| Q28830613 | Identifying enriched drug fragments as possible candidates for metabolic engineering |
| Q58582134 | Impact of Molecular Descriptors on Computational Models |
| Q27321466 | Impact of similarity threshold on the topology of molecular similarity networks and clustering outcomes |
| Q48526214 | Implementation of GlycanBuilder to draw a wide variety of ambiguous glycans. |
| Q38499532 | Improved chemical text mining of patents with infinite dictionaries and automatic spelling correction |
| Q102384417 | Improvement of the Structure Generator DAECS with Respect to Structural Diversity |
| Q58093222 | Improving Chemical Autoencoder Latent Space and Molecular Generation Diversity with Heteroencoders |
| Q51416672 | Improving classical substructure-based virtual screening to handle extrapolation challenges. |
| Q36982663 | Improving early drug discovery through ADME modelling: an overview |
| Q91499963 | Imputation of Assay Bioactivity Data Using Deep Learning |
| Q46770101 | In Silico Drug-Designing Studies on Flavanoids as Anticolon Cancer Agents: Pharmacophore Mapping, Molecular Docking, and Monte Carlo Method-Based QSAR Modeling |
| Q57440747 | In Silico Methods for the Analysis of Metabolites and Drug Molecules |
| Q36088290 | In Silico Prediction of Caco-2 Cell Permeability by a Classification QSAR Approach |
| Q55880715 | In Silico Prediction of Ionization |
| Q39071756 | In Silico Prediction of Physicochemical Properties of Environmental Chemicals Using Molecular Fingerprints and Machine Learning |
| Q45023254 | In silico drug exploration and discovery using DrugBank |
| Q36837816 | In silico methods for drug repurposing and pharmacology |
| Q80894284 | In silico prediction of central nervous system activity of compounds. Identification of potential pharmacophores by the TOPS-MODE approach |
| Q55359029 | In silico prediction of potential chemical reactions mediated by human enzymes. |
| Q86034259 | In silico prediction of the β-cyclodextrin complexation based on Monte Carlo method |
| Q90902131 | In silico studies and the design of novel agents for the treatment of systemic tuberculosis |
| Q50082119 | In silico study toward the identification of new and safe potential inhibitors of photosynthetic electron transport. |
| Q91191273 | In-Silico Molecular Binding Prediction for Human Drug Targets Using Deep Neural Multi-Task Learning |
| Q38409640 | In-silico bonding schemes to encode chemical bonds involving sharing of electrons in molecular structures |
| Q21030547 | InChI - the worldwide chemical structure identifier standard |
| Q106996233 | InChI version 1.06: now more than 99.99% reliable |
| Q21146620 | InChI, the IUPAC International Chemical Identifier |
| Q35846009 | Incorporating Virtual Reactions into a Logic-based Ligand-based Virtual Screening Method to Discover New Leads |
| Q28874041 | Increasing the precision of comparative models with YASARA NOVA-a self-parameterizing force field |
| Q33925477 | Indexing molecules with chemical graph identifiers |
| Q112692612 | Inductive transfer learning for molecular activity prediction: Next-Gen QSAR Models with MolPMoFiT |
| Q30763631 | Inferring drug-disease associations from integration of chemical, genomic and phenotype data using network propagation |
| Q108811898 | Inferring experimental procedures from text-based representations of chemical reactions |
| Q34739639 | Informatics and computational strategies for the study of lipids. |
| Q37257012 | Informatics confronts drug-drug interactions |
| Q38687421 | Information Retrieval and Text Mining Technologies for Chemistry. |
| Q38225076 | Information extraction technologies for the life science industry |
| Q39340009 | Informing the Human Plasma Protein Binding of Environmental Chemicals by Machine Learning in the Pharmaceutical Space: Applicability Domain and Limits of Predictability |
| Q98285790 | Insights of structure-based pharmacophore studies and inhibitor design against Gal3 receptor through molecular dynamics simulations |
| Q39471248 | Integrated Continuum Dielectric Approaches to treat Molecular Polarizability and the Condensed Phase: Refractive Index and Implicit Solvation |
| Q45984806 | Integrated Host-Pathogen Metabolic Reconstructions. |
| Q28751619 | Integrated Modeling Program, Applied Chemical Theory (IMPACT) |
| Q28283922 | Integrated access to metabolic and genomic data |
| Q60309513 | Integrated pathway–genome databases and their role in drug discovery |
| Q50074128 | Integration of structure-activity relationship and artificial intelligence systems to improve in silico prediction of ames test mutagenicity. |
| Q115707320 | Integrative Analytical and Computational Strategies for Qualitative and Semi-quantitative Plant Metabolome Characterization |
| Q92556970 | Integrative Construction and Analysis of Molecular Association Network in Human Cells by Fusing Node Attribute and Behavior Information |
| Q34175124 | Integrative analysis workflow for the structural and functional classification of C-type lectins. |
| Q64898800 | Interaction of Tamoxifen Analogs With the Pocket Site of Some Hormone Receptors. A Molecular Docking and Density Functional Theory Study. |
| Q28077746 | Internet Databases of the Properties, Enzymatic Reactions, and Metabolism of Small Molecules-Search Options and Applications in Food Science |
| Q38391921 | Internet resources integrating many small-molecule databases. |
| Q30984755 | Internet software for the calculation of the lipophilicity and aqueous solubility of chemical compounds. |
| Q46643302 | Interspecies quantitative structure-activity relationships (QSARs) for eco-toxicity screening of chemicals: the role of physicochemical properties. |
| Q46741565 | Interspecies quantitative structure-activity-activity relationships (QSAARs) for prediction of acute aquatic toxicity of aromatic amines and phenols |
| Q39892203 | Introduction to Cheminformatics |
| Q37144618 | Introduction to cheminformatics |
| Q83552191 | Intuitive patent Markush structure visualization tool for medicinal chemists |
| Q91086339 | Inverse-QSPR for de novo Design: A Review |
| Q92160711 | Investigation of 3D pharmacophore of N-benzyl benzamide molecules of melanogenesis inhibitors using a new descriptor Klopman index: uncertainties in model |
| Q90455390 | Investigation of Machine Intelligence in Compound Cell Activity Classification |
| Q92637638 | Investigation of Premyrsinane and Myrsinane Esters in Euphorbia cupanii and Euphobia pithyusa with MS2LDA and Combinatorial Molecular Network Annotation Propagation |
| Q28388335 | Iron behaving badly: inappropriate iron chelation as a major contributor to the aetiology of vascular and other progressive inflammatory and degenerative diseases |
| Q38429996 | Is Multitask Deep Learning Practical for Pharma? |
| Q47400703 | Iterative fragment selection: a group contribution approach to predicting fish biotransformation half-lives |
| Q38457529 | JChemTidy: a tool for converting chemical Web document collections to an XHTML representation. |
| Q34233185 | JLigand: a graphical tool for the CCP4 template-restraint library |
| Q35747690 | JMS: An Open Source Workflow Management System and Web-Based Cluster Front-End for High Performance Computing |
| Q27902321 | Jmol SMILES and Jmol SMARTS: specifications and applications |
| Q38759940 | Keep it together: restraints in crystallographic refinement of macromolecule-ligand complexes |
| Q39723356 | Kekule.js: An Open Source JavaScript Chemoinformatics Toolkit |
| Q99239615 | Kinase inhibitor data set for systematic analysis of representative kinases across the human kinome |
| Q92127777 | Knowledge Base Commons (KBCommons) v1.1: a universal framework for multi-omics data integration and biological discoveries |
| Q50098256 | Knowledge-Based Conformer Generation Using the Cambridge Structural Database. |
| Q96646784 | LAN: A Materials Notation for 2D Layered Assemblies |
| Q30986370 | LINGO, an efficient holographic text based method to calculate biophysical properties and intermolecular similarities |
| Q42662231 | LINUCS: linear notation for unique description of carbohydrate sequences |
| Q59290282 | Large Scale Ranking and Repositioning of Drugs with Respect to DrugBank Therapeutic Categories |
| Q39038015 | Large-scale classification of P-glycoprotein inhibitors using SMILES-based descriptors |
| Q59651982 | Large-scale comparison of machine learning methods for drug target prediction on ChEMBL |
| Q28480519 | Large-scale elucidation of drug response pathways in humans |
| Q90093766 | Learning Drug Functions from Chemical Structures with Convolutional Neural Networks and Random Forests |
| Q94517366 | Learning Molecular Representations for Medicinal Chemistry |
| Q91535213 | Learning Retrosynthetic Planning through Simulated Experience |
| Q92415203 | Learning To Predict Reaction Conditions: Relationships between Solvent, Molecular Structure, and Catalyst |
| Q112559713 | Learning chemistry: exploring the suitability of machine learning for the task of structure-based chemical ontology classification |
| Q62719011 | Learning continuous and data-driven molecular descriptors by translating equivalent chemical representations |
| Q66829571 | Leishmania donovani PP2C: Kinetics, structural attributes and in vitro immune response |
| Q62741713 | Leveraging Cheminformatics Strategies for Inorganic Discovery: Application to Redox Potential Design |
| Q100680732 | Leveraging Uncertainty in Machine Learning Accelerates Biological Discovery and Design |
| Q34496170 | Leveraging enzyme structure-function relationships for functional inference and experimental design: the structure-function linkage database |
| Q30651042 | Library design for NMR-based screening |
| Q36579823 | Ligand binding mode prediction by docking: mdm2/mdmx inhibitors as a case study |
| Q41900627 | Ligand fitting with CCP4. |
| Q41814140 | Ligand placement based on prior structures: the guided ligand-replacement method |
| Q101044136 | LightBBB: Computational prediction model of blood-brain-barrier penetration based on LightGBM |
| Q92221080 | Ligity: A Non-Superpositional, Knowledge-Based Approach to Virtual Screening |
| Q58486750 | Linear free energy relationship analysis of the solubility of solids in supercritical CO2 |
| Q51932940 | Lingos, finite state machines, and fast similarity searching. |
| Q27062639 | Linking the Resource Description Framework to cheminformatics and proteochemometrics |
| Q37715815 | Lipid classification, structures and tools |
| Q37798778 | Lipidomics era: accomplishments and challenges. |
| Q47720171 | Lipidomics informatics for life-science |
| Q99356840 | Lists of Chemical Warfare Agents and Precursors from International Nonproliferation Frameworks: Structural Annotation and Chemical Fingerprint Analysis |
| Q51312762 | Liver specificity of the carcinogenicity of NOCs: a chemical-molecular perspective. |
| Q86013820 | Local irritation/corrosion testing strategies: development of a decision support system for the introduction of alternative methods |
| Q35929358 | Low potency toxins reveal dense interaction networks in metabolism |
| Q89586046 | MDCKpred: a web-tool to calculate MDCK permeability coefficient of small molecule using membrane-interaction chemical features |
| Q104494283 | MET: a Java package for fast molecule equivalence testing |
| Q115340442 | MIBiG 3.0: a community-driven effort to annotate experimentally validated biosynthetic gene clusters |
| Q39537419 | MMsDusty: an Alternative InChI-Based Tool to Minimize Chemical Redundancy |
| Q45746610 | MORT: a powerful foundational library for computational biology and CADD. |
| Q110367808 | MS2DeepScore: a novel deep learning similarity measure to compare tandem mass spectra |
| Q114869084 | MSNovelist: de novo structure generation from mass spectra |
| Q91839913 | Machine Learning Enabled Tailor-Made Design of Application-Specific Metal-Organic Frameworks |
| Q101566732 | Machine Learning Prediction of Nine Molecular Properties Based on the SMILES Representation of the QM9 Quantum-Chemistry Dataset |
| Q108126976 | Machine Learning Uncovers Adverse Drug Effects on Intestinal Bacteria |
| Q112063261 | Machine Learning and Artificial Intelligence for the Prediction of Host-Pathogen Interactions: A Viral Case |
| Q106293390 | Machine Learning in Chemistry |
| Q53827243 | Machine Learning in Computer-Aided Synthesis Planning. |
| Q56919364 | Machine learning for quantum mechanics in a nutshell |
| Q96589276 | Machine learning force fields and coarse-grained variables in molecular dynamics: application to materials and biological systems |
| Q36951921 | Machine learning methods and docking for predicting human pregnane X receptor activation |
| Q56919402 | Machine learning of molecular electronic properties in chemical compound space |
| Q98930151 | Machine learning the computational cost of quantum chemistry |
| Q97542156 | Machine learning the ropes: principles, applications and directions in synthetic chemistry |
| Q91273600 | Machine learning-assisted molecular design and efficiency prediction for high-performance organic photovoltaic materials |
| Q61643269 | Machine learning-based screening of complex molecules for polymer solar cells |
| Q99560249 | Machine-Learning Guided Quantum Chemical and Molecular Dynamics Calculations to Design Novel Hole Conducting Organic Materials |
| Q92633790 | Machine-Learning-Assisted De Novo Design of Organic Molecules and Polymers: Opportunities and Challenges |
| Q91165267 | Machine-Learning-Based Predictive Modeling of Glass Transition Temperatures: A Case of Polyhydroxyalkanoate Homopolymers and Copolymers |
| Q98383080 | Machine-guided representation for accurate graph-based molecular machine learning |
| Q27943500 | Many InChIs and quite some feat |
| Q88013450 | Mapping Chemical Structures to Markush Structures Using SMIRKS |
| Q38467407 | Mapping between databases of compounds and protein targets |
| Q64899647 | Mapping binary copolymer property space with neural networks. |
| Q81447820 | Mapping of activity-specific fragment pathways isolated from random fragment populations reveals the formation of coherent molecular cores |
| Q108812241 | Mapping the space of chemical reactions using attention-based neural networks |
| Q33475674 | Mass spectrometry tools and metabolite-specific databases for molecular identification in metabolomics |
| Q27809667 | MassBank: a public repository for sharing mass spectral data for life sciences |
| Q112638773 | MassSpecBlocks: a web-based tool to create building blocks and sequences of nonribosomal peptides and polyketides for tandem mass spectra analysis |
| Q89758229 | Massive Theoretical Screen of Hole Conducting Organic Materials in the Heteroacene Family by Using a Cloud-Computing Environment |
| Q53520971 | Matched molecular pair analysis of activity and properties of glycogen phosphorylase inhibitors. |
| Q30572767 | Matched molecular pair analysis of small molecule microarray data identifies promiscuity cliffs and reveals molecular origins of extreme compound promiscuity |
| Q30777295 | Matched molecular pair-based data sets for computer-aided medicinal chemistry |
| Q34218135 | Matched molecular pairs as a medicinal chemistry tool |
| Q58796467 | Maximising the hydrogen evolution activity in organic photocatalysts by co-polymerisation |
| Q36754967 | Mechanism of Paroxetine (Paxil) Inhibition of the Serotonin Transporter. |
| Q92956176 | Message-passing neural networks for high-throughput polymer screening |
| Q39369662 | MetIDB: a publicly accessible database of predicted and experimental 1H NMR spectra of flavonoids |
| Q99410149 | MetIDfyR, an open-source R package to decipher small-molecule drugs metabolism through high resolution mass spectrometry |
| Q57265612 | MetaboRank: network-based recommendation system to interpret and enrich metabolomics results |
| Q91786340 | Metabolic In Silico Network Expansions to Predict and Exploit Enzyme Promiscuity |
| Q62020445 | Metabolite Identification in Complex Mixtures Using Nuclear Magnetic Resonance Spectroscopy |
| Q92742570 | Metabolomic Data Exploration and Analysis with the Human Metabolome Database |
| Q88058814 | Method for Systematic Assessment of Chemical Changes in Molecular Scaffolds with Conserved Topology and Application to the Analysis of Scaffold-Activity Relationships |
| Q35136568 | Methods for Similarity-based Virtual Screening |
| Q33407679 | Methods for computer-aided chemical biology. Part 4: selectivity searching for ion channel ligands and mapping of molecular fragments as selectivity markers |
| Q84113023 | Methods for computer-aided chemical biology. Part 5: rationalizing the selectivity of cathepsin inhibitors on the basis of molecular fragments and topological feature distributions |
| Q73437577 | Microbial pathway prediction: a functional group approach |
| Q34212022 | Minimum information about a bioactive entity (MIABE). |
| Q34602785 | Mining environmental toxicology information: web resources |
| Q51911986 | Mining of randomly generated molecular fragment populations uncovers activity-specific fragment hierarchies. |
| Q57731997 | Mixing Statistical and Symbolic Approaches for Chemical Names Recognition |
| Q89467732 | MoSDeF, a Python Framework Enabling Large-Scale Computational Screening of Soft Matter: Application to Chemistry-Property Relationships in Lubricating Monolayer Films |
| Q33568062 | Model tool to describe chemical structures in XML format utilizing structural fragments and chemical ontology |
| Q59020573 | Model-Based Design of Tailor-Made Biofuels |
| Q53079763 | Modeling ADMET. |
| Q55209382 | Modeling Chronic Toxicity: A Comparison of Experimental Variability With (Q)SAR/Read-Across Predictions. |
| Q39488543 | Modeling Organic Anion-Transporting Polypeptide 1B1 Inhibition to Elucidate Interaction Risks in Early Drug Design. |
| Q50069308 | Modeling and Prediction of Drug Dispersability in Polyvinylpyrrolidone-Vinyl Acetate Copolymer Using a Molecular Descriptor. |
| Q43100266 | Modeling the hydrolysis of perfluorinated compounds containing carboxylic and phosphoric acid ester functions and sulfonamide groups |
| Q30357005 | Modelling temperature-dependent properties of polymorphic organic molecular crystals. |
| Q98177947 | Models of necessity |
| Q32053012 | Modern computational chemistry and drug discovery: structure generating programs |
| Q33806469 | Modular Chemical Descriptor Language (MCDL): Stereochemical modules |
| Q94256362 | Mol-CycleGAN: a generative model for molecular optimization |
| Q112063050 | MolData, a molecular benchmark for disease and target based machine learning |
| Q114677136 | MolFinder: an evolutionary algorithm for the global optimization of molecular properties and the extensive exploration of chemical space using SMILES |
| Q96945753 | Molassembler: Molecular graph construction, modification and conformer generation for inorganic and organic molecules |
| Q56978880 | Molecular Descriptors |
| Q63353497 | Molecular Descriptors for Structure–Activity Applications: A Hands-On Approach |
| Q40114331 | Molecular Docking and Molecular Dynamics Simulation Studies to Predict Flavonoid Binding on the Surface of DENV2 E Protein |
| Q94502459 | Molecular Generation for Desired Transcriptome Changes With Adversarial Autoencoders |
| Q92357087 | Molecular Geometry Prediction using a Deep Generative Graph Neural Network |
| Q104735375 | Molecular Sets (MOSES): A Benchmarking Platform for Molecular Generation Models |
| Q90403932 | Molecular Transformer: A Model for Uncertainty-Calibrated Chemical Reaction Prediction |
| Q104132303 | Molecular and functional characterization of buffalo nasal epithelial odorant binding proteins and their structural insights by in silico and biochemical approaches |
| Q62747233 | Molecular clustering via knowledge mining from biomedical scientific corpora |
| Q39494960 | Molecular dynamics simulations and in silico peptide ligand screening of the Elk-1 ETS domain. |
| Q38011667 | Molecular interaction databases |
| Q100421568 | Molecular mechanisms underlying the effects of the small molecule AMC-04 on apoptosis: Roles of the activating transcription factor 4-C/EBP homologous protein-death receptor 5 pathway |
| Q40284754 | Molecular modeling and active site analysis of SdiA homolog, a putative quorum sensor for Salmonella typhimurium pathogenecity reveals specific binding patterns of AHL transcriptional regulators |
| Q108848751 | Molecular representations in AI-driven drug discovery: a review and practical guide |
| Q83980261 | Molecular scaffolds with high propensity to form multi-target activity cliffs |
| Q57440659 | Molecular similarity and diversity approaches in chemoinformatics |
| Q36365145 | Molecular similarity and diversity in chemoinformatics: from theory to applications. |
| Q92970547 | Molecular simulations for the spectroscopic detection of atmospheric gases |
| Q27499199 | Molecular structure input on the web |
| Q92784496 | Molecule Property Prediction Based on Spatial Graph Embedding |
| Q35064549 | Molecule database framework: a framework for creating database applications with chemical structure search capability |
| Q52328539 | MoleculeNet: a benchmark for molecular machine learning. |
| Q42957919 | Monitoring drug promiscuity over time |
| Q54253820 | Monte Carlo method based QSAR modeling of maleimide derivatives as glycogen synthase kinase-3β inhibitors. |
| Q51296440 | Monte Carlo method for predicting of cardiac toxicity: hERG blocker compounds. |
| Q39825212 | Monte Carlo-based quantitative structure-activity relationship models for toxicity of organic chemicals to Daphnia magna. |
| Q36049661 | Multi-level structure-based pharmacophore modelling of caspase-3-non-peptide complexes: Extracting essential pharmacophore features and its application to virtual screening. |
| Q98830992 | Multi-view self-attention for interpretable drug-target interaction prediction |
| Q101212027 | MultiCon: A Semi-Supervised Approach for Predicting Drug Function from Chemical Structure Analysis |
| Q57537483 | Multiday production of condensing organic aerosol mass in urban and forest outflow |
| Q104799412 | Multilabel Classification Models for the Prediction of Cross-Coupling Reaction Conditions |
| Q61399225 | Multiple-step virtual screening using VSM-G: overview and validation of fast geometrical matching enrichment |
| Q56999605 | Multiplicative SMILES-based optimal descriptors: QSPR modeling of fullerene C60 solubility in organic solvents |
| Q47242252 | Mutagenicity, Anticancer activity, and Blood brain barrier: Similarity and dissimilarity of molecular alerts. |
| Q34094737 | MyChemise: A 2D drawing program that uses morphing for visualisation purposes |
| Q33950571 | MyMolDB: a micromolecular database solution with open source and free components |
| Q48565552 | NAOMI: on the almost trivial task of reading molecules from different file formats. |
| Q90702940 | NAOMInext - Synthetically feasible fragment growing in a structure-based design context |
| Q47692054 | NAOMInova: Interactive Geometric Analysis of Noncovalent Interactions in Macromolecular Structures |
| Q58635504 | NAPROC-13: A Carbon NMR Web Database for the Structural Elucidation of Natural Products and Food Phytochemicals |
| Q58635688 | NATPRO-C13 — An Interactive Tool for the Structural Elucidation of Natural Compounds |
| Q99557772 | NMR-TS: de novo molecule identification from NMR spectra |
| Q99604003 | NURA: A curated dataset of nuclear receptor modulators |
| Q31154672 | Nano-QSAR in cell biology: Model of cell viability as a mathematical function of available eclectic data. |
| Q90746742 | NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools for in silico nanosafety assessment |
| Q110391837 | Natural product drug discovery in the artificial intelligence era |
| Q47386755 | Navigating high-dimensional activity landscapes: design and application of the ligand-target differentiation map. |
| Q33313931 | Naïve Bayes classification using 2D pharmacophore feature triplet vectors |
| Q90471363 | Network-Based Drug Repositioning: Approaches, Resources, and Research Directions |
| Q50697014 | Network-based drug ranking and repositioning with respect to DrugBank therapeutic categories. |
| Q109228815 | Neuraldecipher – reverse-engineering extended-connectivity fingerprints (ECFPs) to their molecular structures |
| Q37151213 | Neurobiological applications of small molecule screening |
| Q92497165 | New Data Structure for Computational Molecular Design with Atomic or Fragment Resolution |
| Q91602401 | New Features of Carbohydrate Structure Database Notation (CSDB Linear), As Compared to Other Carbohydrate Notations |
| Q38743007 | New Inhibitors of Indoleamine 2,3-Dioxygenase 1: Molecular Modeling Studies, Synthesis, and Biological Evaluation |
| Q48162334 | New Methods of Esterification of Nanodiamonds in Fighting Breast Cancer-A Density Functional Theory Approach. |
| Q48637937 | New benchmark for chemical nomenclature software. |
| Q39912992 | New clues on carcinogenicity-related substructures derived from mining two large datasets of chemical compounds |
| Q30488200 | Novel chemical space exploration via natural products |
| Q52649768 | Novel colchicine-site binders with a cyclohexanedione scaffold identified through a ligand-based virtual screening approach. |
| Q58949513 | Novel methods for predicting gas–particle partitioning during the formation of secondary organic aerosol |
| Q62383581 | Novel natural non-nucleoside inhibitors of HIV-1 reverse transcriptase identified by shape- and structure-based virtual screening techniques |
| Q30854428 | OOMMPPAA: a tool to aid directed synthesis by the combined analysis of activity and structural data |
| Q27062470 | OSCAR4: a flexible architecture for chemical text-mining |
| Q33444080 | OSIRIS, an entirely in-house developed drug discovery informatics system |
| Q104692227 | On failure modes in molecule generation and optimization |
| Q51869169 | On the art of compiling and using 'drug-like' chemical fragment spaces. |
| Q82763147 | On the number of EINECS compounds that can be covered by (Q)SAR models for acute toxicity |
| Q54978684 | Oncogenic PKC-ι activates Vimentin during epithelial-mesenchymal transition in melanoma; a study based on PKC-ι and PKC-ζ specific inhibitors. |
| Q57012930 | Ontologies for three-dimensional molecular structure |
| Q98187058 | Ontology based conceptual models for predicting fundamental organic reactivity |
| Q21198766 | Open Babel: An open chemical toolbox |
| Q27061937 | Open PHACTS: semantic interoperability for drug discovery |
| Q37522061 | OpenCDLig: a free web application for sharing resources about cyclodextrin/ligand complexes. |
| Q104738865 | OpenChem: A Deep Learning Toolkit for Computational Chemistry and Drug Design |
| Q30873774 | Optimal descriptor as a translator of eclectic data into prediction of cytotoxicity for metal oxide nanoparticles under different conditions. |
| Q53483236 | Optimal descriptor as a translator of eclectic information into the prediction of membrane damage: the case of a group of ZnO and TiO2 nanoparticles. |
| Q30851256 | Optimal nano-descriptors as translators of eclectic data into prediction of the cell membrane damage by means of nano metal-oxides |
| Q92153713 | Optimization of Molecules via Deep Reinforcement Learning |
| Q64106679 | Optimization of a Deep-Learning Method Based on the Classification of Images Generated by Parameterized Deep Snap a Novel Molecular-Image-Input Technique for Quantitative Structure-Activity Relationship (QSAR) Analysis |
| Q34710601 | Optimized method of G-protein-coupled receptor homology modeling: its application to the discovery of novel CXCR7 ligands. |
| Q46654706 | Oral LD50 toxicity modeling and prediction of per- and polyfluorinated chemicals on rat and mouse. |
| Q51850527 | Overview of high-throughput screening. |
| Q36182282 | PAX of mind for pathway researchers |
| Q89985035 | PHARMIP: An insilico method to predict genetics that underpin adverse drug reactions |
| Q100310098 | PI1M: A Benchmark Database for Polymer Informatics |
| Q48142981 | PK/PD assessment in CNS drug discovery: Prediction of CSF concentration in rodents for P-glycoprotein substrates and application to in vivo potency estimation. |
| Q27137071 | PREDICT: a method for inferring novel drug indications with application to personalized medicine |
| Q48785859 | PRODRG, a program for generating molecular topologies and unique molecular descriptors from coordinates of small molecules. |
| Q102071070 | PROMISCUOUS 2.0: a resource for drug-repositioning |
| Q38336136 | PROSIT: pseudo-rotational online service and interactive tool, applied to a conformational survey of nucleosides and nucleotides. |
| Q111078487 | PSnpBind: a database of mutated binding site protein–ligand complexes constructed using a multithreaded virtual screening workflow |
| Q35620788 | PUG-SOAP and PUG-REST: web services for programmatic access to chemical information in PubChem |
| Q66724429 | PUG-View: programmatic access to chemical annotations integrated in PubChem |
| Q94659532 | PaccMann: a web service for interpretable anticancer compound sensitivity prediction |
| Q40675613 | Parametrization of electrophilicity for the prediction of the toxicity of aromatic compounds |
| Q46480122 | Parsers for SMILES and SMARTS. |
| Q35802516 | Pathway Tools version 19.0 update: software for pathway/genome informatics and systems biology |
| Q30959259 | PatternQuery: web application for fast detection of biomacromolecular structural patterns in the entire Protein Data Bank |
| Q37619332 | Perfluoroalkyl sulfonic and carboxylic acids: a critical review of physicochemical properties, levels and patterns in waters and wastewaters, and treatment methods |
| Q111522290 | Performance of chemical structure string representations for chemical image recognition using transformers |
| Q51937689 | Permuting input for more effective sampling of 3D conformer space. |
| Q39567158 | Perspectives for the structure-based design of acetylcholinesterase reactivators |
| Q47639565 | Perspectives from the NanoSafety Modelling Cluster on the validation criteria for (Q)SAR models used in nanotechnology |
| Q123351378 | PeruNPDB: the Peruvian Natural Products Database for in silico drug screening |
| Q93169940 | Pesticides, cosmetics, drugs: identical and opposite influences of various molecular features as measures of endpoints similarity and dissimilarity |
| Q33363411 | PhAST: pharmacophore alignment search tool |
| Q41819839 | Pharmacological and electrophysiological characterization of nine, single nucleotide polymorphisms of the hERG-encoded potassium channel. |
| Q47343377 | Pharmacophore fingerprint-based approach to binding site subpocket similarity and its application to bioisostere replacement |
| Q96835481 | Polymer Structure Prediction from First Principles |
| Q33744242 | Polypharmacology directed compound data mining: identification of promiscuous chemotypes with different activity profiles and comparison to approved drugs |
| Q28550690 | Potential Compounds for Oral Cancer Treatment: Resveratrol, Nimbolide, Lovastatin, Bortezomib, Vorinostat, Berberine, Pterostilbene, Deguelin, Andrographolide, and Colchicine |
| Q30980772 | Pound-wise but penny-foolish: How well do micromolecules fare in macromolecular refinement? |
| Q33509963 | Practical aspects of the SAMPL challenge: providing an extensive experimental data set for the modeling community |
| Q36116181 | Practical considerations on the use of predictive models for regulatory purposes |
| Q92660063 | Predicting Adsorption Energies Using Multifidelity Data |
| Q38814677 | Predicting acute contact toxicity of pesticides in honeybees (Apis mellifera) through a k-nearest neighbor model |
| Q50853802 | Predicting algal growth inhibition toxicity: three-step strategy using structural and physicochemical properties. |
| Q45274482 | Predicting carcinogenicity and understanding the carcinogenic mechanism of N-nitroso compounds using a TOPS-MODE approach |
| Q91358986 | Predicting drug-disease associations via sigmoid kernel-based convolutional neural networks |
| Q47133279 | Predicting drug-disease interactions by semi-supervised graph cut algorithm and three-layer data integration |
| Q108812256 | Predicting enzymatic reactions with a molecular transformer |
| Q50089954 | Predicting genotoxicity of aromatic and heteroaromatic amines using electrotopological state indices. |
| Q30703413 | Predicting hexadecane-air equilibrium partition coefficients (L) using a group contribution approach constructed from high quality data |
| Q44458090 | Predicting modes of toxic action from chemical structure |
| Q50781722 | Predicting normal densities of amines using quantitative structure-property relationship (QSPR). |
| Q89460097 | Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models |
| Q38948176 | Predicting persistence in the sediment compartment with a new automatic software based on the k-Nearest Neighbor (k-NN) algorithm |
| Q42414848 | Predicting phospholipidosis using machine learning |
| Q114061420 | Predicting protein network topology clusters from chemical structure using deep learning |
| Q35103297 | Predicting ready biodegradability of premanufacture notice chemicals |
| Q108812317 | Predicting retrosynthetic pathways using transformer-based models and a hyper-graph exploration strategy |
| Q89512162 | Predicting the Feasibility of Copper(I)-Catalyzed Alkyne-Azide Cycloaddition Reactions Using a Recurrent Neural Network with a Self-Attention Mechanism |
| Q91247251 | Predicting the Gas/Particle Distribution of SVOCs in the Indoor Environment Using Poly Parameter Linear Free Energy Relationships |
| Q33590986 | Predicting the network of substrate-enzyme-product triads by combining compound similarity and functional domain composition |
| Q30829130 | Prediction of 'drug-likeness'. |
| Q47278997 | Prediction of Activity Cliffs Using Condensed Graphs of Reaction Representations, Descriptor Recombination, Support Vector Machine Classification, and Support Vector Regression |
| Q95855873 | Prediction of Drug Side Effects with a Refined Negative Sample Selection Strategy |
| Q51468105 | Prediction of Hydrophobic (Lipophilic) Properties of Small Organic Molecules Using Fragmental Methods: An Analysis of ALOGP and CLOGP Methods |
| Q92869093 | Prediction of Ligands Binding Acetylcholinesterase with Potential Antidotal Activity: A Virtual Screening Approach |
| Q100939150 | Prediction of Molecular Electronic Transitions Using Random Forests |
| Q101578908 | Prediction of No Observed Adverse Effect Concentration for inhalation toxicity using Monte Carlo approach |
| Q56432347 | Prediction of Physicochemical Parameters by Atomic Contributions |
| Q90450913 | Prediction of Side Effects Using Comprehensive Similarity Measures |
| Q35918529 | Prediction of anticancer molecules using hybrid model developed on molecules screened against NCI-60 cancer cell lines. |
| Q88815140 | Prediction of antimicrobial activity of large pool of peptides using quasi-SMILES |
| Q108812232 | Prediction of chemical reaction yields using deep learning |
| Q43686026 | Prediction of drug target groups based on chemical-chemical similarities and chemical-chemical/protein connections |
| Q64100901 | Prediction of drug-disease associations based on ensemble meta paths and singular value decomposition |
| Q58486722 | Prediction of fluorophilicity of organic and transition metal compounds using molecular surface areas |
| Q50924460 | Prediction of gas chromatographic retention indices based on Monte Carlo method. |
| Q33546743 | Prediction of novel synthetic pathways for the production of desired chemicals |
| Q94562400 | Prediction of organic homolytic bond dissociation enthalpies at near chemical accuracy with sub-second computational cost |
| Q47144673 | Prediction of reacting atoms for the major biotransformation reactions of organic xenobiotics |
| Q84510340 | Prediction of telomerase inhibitory activity for acridinic derivatives based on chemical structure |
| Q56973831 | Prediction of the Biological Activity Spectra of Organic Compounds Using the Pass Online Web Resource |
| Q51073992 | Prediction of the air-water partition coefficient for perfluoro-2-methyl-3-pentanone using high-level Gaussian-4 composite theoretical methods. |
| Q73711688 | Prediction of the genotoxicity of aromatic and heteroaromatic amines using electrotopological state indices |
| Q52559838 | Prediction of the partition coefficients using QSPR modeling and simulation of paclitaxel release from the diffusion-controlled drug delivery devices. |
| Q39492937 | Prediction of the potential fates of future pharmaceutical compounds in indirect potable reuse systems |
| Q80418404 | Prediction of the retention in thin layer chromatography screening systems by atomic contributions |
| Q45739100 | Prediction of trypsin/molecular fragment binding affinities by free energy decomposition and empirical scores |
| Q43114172 | Predictions of hydration free energies from continuum solvent with solute polarizable models: the SAMPL2 blind challenge |
| Q62661299 | Predictive Graph Mining |
| Q62112530 | Predictive Multitask Deep Neural Network Models for ADME-Tox Properties: Learning from Large Data Sets |
| Q34347593 | Predictive cheminformatics in drug discovery: statistical modeling for analysis of micro-array and gene expression data. |
| Q51909012 | Predictive toxinology: an initial foray using calculated molecular descriptors to describe toxicity using saxitoxins as a model. |
| Q39070407 | PrenDB, a Substrate Prediction Database to Enable Biocatalytic Use of Prenyltransferases |
| Q31083595 | Presentation of a structurally diverse and commercially available drug data set for correlation and benchmarking studies |
| Q34420739 | Prioritizing chemicals and data requirements for screening-level exposure and risk assessment |
| Q45268717 | Probabilistic neural networks modeling of the 48-h LC50 acute toxicity endpoint to Daphnia magna |
| Q38070949 | Production of bulk chemicals via novel metabolic pathways in microorganisms |
| Q82118342 | Properties of compatible solutes in aqueous solution |
| Q90019744 | Property Prediction of Organic Donor Molecules for Photovoltaic Applications Using Extremely Randomized Trees |
| Q51768996 | Protein-ligand docking using mutually orthogonal Latin squares (MOLSDOCK). |
| Q30002405 | Protein-protein interactions: analysis and prediction |
| Q38687678 | ProteinsPlus: a web portal for structure analysis of macromolecules |
| Q89858218 | ProtoCaller: Robust Automation of Binding Free Energy Calculations |
| Q39556598 | Protoss: a holistic approach to predict tautomers and protonation states in protein-ligand complexes |
| Q33972158 | Prototype semantic infrastructure for automated small molecule classification and annotation in lipidomics |
| Q90659758 | Prototype-Based Compound Discovery Using Deep Generative Models |
| Q115000675 | PubChem 2023 update |
| Q27942588 | PubChem Substance and Compound databases |
| Q27902361 | PubChem atom environments |
| Q56084686 | PubChem chemical structure standardization |
| Q101339902 | PubChem in 2021: new data content and improved web interfaces |
| Q100996958 | PubChemQC PM6: Data Sets of 221 Million Molecules with Optimized Molecular Geometries and Electronic Properties |
| Q36365617 | PubChemQC Project: A Large-Scale First-Principles Electronic Structure Database for Data-Driven Chemistry |
| Q35929638 | Public Domain HTS Fingerprints: Design and Evaluation of Compound Bioactivity Profiles from PubChem's Bioassay Repository |
| Q28728238 | Public domain databases for medicinal chemistry |
| Q52074958 | QM/NN QSPR models with error estimation: vapor pressure and logP |
| Q28658720 | QSAR DataBank - an approach for the digital organization and archiving of QSAR model information |
| Q39677929 | QSAR Methods |
| Q86330625 | QSAR as a random event: a case of NOAEL |
| Q41374477 | QSAR model as a random event: A case of rat toxicity. |
| Q46593669 | QSAR modeling of acute toxicity by balance of correlations |
| Q47864976 | QSAR modelling for mutagenic potency of heteroaromatic amines by optimal SMILES-based descriptors |
| Q47865048 | QSAR modelling of carcinogenicity by balance of correlations |
| Q54317249 | QSAR models for inhibitors of physiological impact of Escherichia coli that leads to diarrhea. |
| Q48010910 | QSAR models for predicting acute toxicity of pesticides in rainbow trout using the CORAL software and EFSA's OpenFoodTox database. |
| Q34089671 | QSAR models for toxicity of organic substances to Daphnia magna built up by using the CORAL freeware |
| Q47238491 | QSAR study of liver specificity of carcinogenicity of N-nitroso compounds |
| Q38381619 | QSAR-modeling of toxicity of organometallic compounds by means of the balance of correlations for InChI-based optimal descriptors |
| Q39237832 | QSARINS-chem: Insubria datasets and new QSAR/QSPR models for environmental pollutants in QSARINS. |
| Q78894911 | QSARs for identifying and prioritizing substances with persistence and bioconcentration potential |
| Q100409302 | QSIdb: quorum sensing interference molecules |
| Q44465379 | QSPR checking and validation: a case study with hydroxy radical reaction rate constant |
| Q47349150 | QSPR in forensic analysis - The prediction of retention time of pesticide residues based on the Monte Carlo method |
| Q47864282 | QSPR modeling of enthalpies of formation for organometallic compounds by SMART-based optimal descriptors |
| Q47873171 | QSPR modeling of the half-wave potentials of benzoxazines by optimal descriptors calculated with the SMILES. |
| Q87645348 | QSPR modelling of dielectric constants of π-conjugated organic compounds by means of the CORAL software |
| Q51823309 | QSPR modelling with the topological substructural molecular design approach: beta-cyclodextrin complexation. |
| Q56999536 | QSPR/QSAR Analyses by Means of the CORAL Software |
| Q90362709 | QSPR/QSAR: State-of-Art, Weirdness, the Future |
| Q96294279 | QSRR Automator: A Tool for Automating Retention Time Prediction in Lipidomics and Metabolomics |
| Q51422537 | Quantitative crystal structure descriptors from multiplicative congruential generators. |
| Q50162676 | Quantitative structure carcinogenicity relationship for detecting structural alerts in nitroso-compounds. |
| Q43100278 | Quantitative structure-activity relationship (QSAR) studies for predicting activation of the ryanodine receptor type 1 channel complex (RyR1) by polychlorinated biphenyl (PCB) congeners |
| Q83681192 | Quantitative structure-activity relationship modeling of the toxicity of organothiophosphate pesticides to Daphnia magna and Cyprinus carpio |
| Q51560257 | Quantitative structure-activity relationship modelling of the carcinogenic risk of nitroso compounds using regression analysis and the TOPS-MODE approach. |
| Q50135264 | Quantitative structure-carcinogenicity relationship for detecting structural alerts in nitroso compounds: species, rat; sex, female; route of administration, gavage. |
| Q28818253 | Quantitative structure-property relationships for predicting sorption of pharmaceuticals to sewage sludge during waste water treatment processes |
| Q52016798 | Quantitative structure-toxicity relationships using TOPS-MODE. 3. Structural factors influencing the permeability of commercial solvents through living human skin. |
| Q47612528 | Quantum Chemical Fragment Precursor Tests: Accelerating de novo annotation of tandem mass spectra. |
| Q37738481 | Quantum chemical approach to estimating the thermodynamics of metabolic reactions |
| Q35066538 | Quantum chemistry structures and properties of 134 kilo molecules |
| Q49995324 | Quasi-QSAR for mutagenic potential of multi-walled carbon-nanotubes. |
| Q93008113 | Quasi-QSAR for predicting the cell viability of human lung and skin cells exposed to different metal oxide nanomaterials |
| Q50033663 | Quasi-SMILES-Based Nano-Quantitative Structure-Activity Relationship Model to Predict the Cytotoxicity of Multiwalled Carbon Nanotubes to Human Lung Cells. |
| Q48112270 | Quick Way to Port Existing C/C++ Chemoinformatics Toolkits to the Web Using Emscripten. |
| Q57011675 | RCSB Protein Data Bank: A Resource for Chemical, Biochemical, and Structural Explorations of Large and Small Biomolecules |
| Q102056802 | RCSB Protein Data Bank: Architectural advances towards integrated searching and efficient access to macromolecular structure data from the PDB archive |
| Q92694883 | RDChiral: An RDKit Wrapper for Handling Stereochemistry in Retrosynthetic Template Extraction and Application |
| Q101057408 | REINVENT 2.0: An AI Tool for De Novo Drug Design |
| Q42615688 | REPROVIS-DB: a benchmark system for ligand-based virtual screening derived from reproducible prospective applications |
| Q88081385 | REStLESS: automated translation of glycan sequences from residue-based notation to SMILES and atomic coordinates |
| Q94204628 | Randomized SMILES strings improve the quality of molecular generative models |
| Q38719370 | Ranking REACH registered neutral, ionizable and ionic organic chemicals based on their aquatic persistency and mobility. |
| Q114868225 | Ranking microbial metabolomic and genomic links in the NPLinker framework using complementary scoring functions |
| Q33328263 | Ranking targets in structure-based virtual screening of three-dimensional protein libraries: methods and problems |
| Q46171573 | Rapid Life-Cycle Impact Screening Using Artificial Neural Networks |
| Q29038267 | Rapid calculation of polar molecular surface area and its application to the prediction of transport phenomena. 1. Prediction of intestinal absorption |
| Q28303907 | Rational methods for the selection of diverse screening compounds |
| Q94570109 | Reactants, products, and transition states of elementary chemical reactions based on quantum chemistry |
| Q46860781 | Reaction analysis and visualization of ReaxFF molecular dynamics simulations |
| Q56889779 | Reaction schemes visualized in network form: the syntheses of strychnine as an example |
| Q92566821 | Reaction-Based Enumeration, Active Learning, and Free Energy Calculations To Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin-Dependent Kinase 2 Inhibitors |
| Q104133199 | ReactionCode: format for reaction searching, analysis, classification, transform, and encoding/decoding |
| Q43851534 | ReactionMap: an efficient atom-mapping algorithm for chemical reactions |
| Q58591047 | Realizing private and practical pharmacological collaboration |
| Q55963652 | Recent applications of deep learning and machine intelligence on in silico drug discovery: methods, tools and databases |
| Q39251743 | Receptor-based virtual screening and biological characterization of human apurinic/apyrimidinic endonuclease (Ape1) inhibitors |
| Q38414273 | Recognition of chemical entities: combining dictionary-based and grammar-based approaches |
| Q34063381 | Recombinatorial biosynthesis of polyketides. |
| Q28473936 | Reconstruction and validation of RefRec: a global model for the yeast molecular interaction network |
| Q42777265 | Reconstruction annotation jamborees: a community approach to systems biology |
| Q59694871 | Recovering networks from distance data |
| Q28710562 | Redefining Cheminformatics with Intuitive Collaborative Mobile Apps |
| Q42601625 | Relational database driven two-dimensional chemical graph analysis |
| Q97689412 | Relevant Applications of Generative Adversarial Networks in Drug Design and Discovery: Molecular De Novo Design, Dimensionality Reduction, and De Novo Peptide and Protein Design |
| Q35057378 | Relibase: design and development of a database for comprehensive analysis of protein-ligand interactions |
| Q43332399 | Removal of low-molecular weight DBPs and inorganic ions for characterization of high-molecular weight DBPs in drinking water |
| Q39535544 | Rendering Molecular Sketches for Publication Quality Output |
| Q97648326 | Repurposing drugs against the main protease of SARS-CoV-2: mechanism-based insights supported by available laboratory and clinical data |
| Q40767518 | Retention Time Prediction Improves Identification in Nontargeted Lipidomics Approaches |
| Q45944150 | Retrosynthetic Reaction Prediction Using Neural Sequence-to-Sequence Models. |
| Q34212631 | Review of the BRENDA Database. |
| Q33372866 | Robust cross-validation of linear regression QSAR models |
| Q63353664 | Rule interpreter: a chemical language for structure-based screening |
| Q38487191 | Rule-Based Classification of Chemical Structures by Scaffold |
| Q92837416 | Rule-Based Modeling Using Wildcards in the Smoldyn Simulator |
| Q56916485 | Rule-Based Systems to Predict Lipophilicity |
| Q59654923 | SABIO-RK: Integration and Curation of Reaction Kinetics Data |
| Q90438490 | SAEROF: an ensemble approach for large-scale drug-disease association prediction by incorporating rotation forest and sparse autoencoder deep neural network |
| Q50897958 | SAR transfer across different targets. |
| Q99246229 | SARS-CoV Mpro inhibitory activity of aromatic disulfide compounds: QSAR model |
| Q48295794 | SCScore: Synthetic Complexity Learned from a Reaction Corpus. |
| Q122963839 | SMILES-based deep generative scaffold decorator for de-novo drug design |
| Q47697502 | SMILES-based optimal descriptors: QSAR analysis of fullerene-based HIV-1 PR inhibitors by means of balance of correlations |
| Q34812628 | SMIfp (SMILES fingerprint) chemical space for virtual screening and visualization of large databases of organic molecules |
| Q50947252 | SOMP: web server for in silico prediction of sites of metabolism for drug-like compounds. |
| Q58793957 | SPICES: a particle-based molecular structure line notation and support library for mesoscopic simulation |
| Q90108447 | STACKED - Solvation Theory of Aromatic Complexes as Key for Estimating Drug Binding |
| Q120967607 | STOUT: SMILES to IUPAC names using neural machine translation |
| Q30853915 | SYBYL line notation (SLN): a single notation to represent chemical structures, queries, reactions, and virtual libraries |
| Q111154340 | Scaffold Generator - A Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK) |
| Q115177919 | Scaffold Generator: a Java library implementing molecular scaffold functionalities in the Chemistry Development Kit (CDK) |
| Q33372355 | Scaffold diversity of natural products: inspiration for combinatorial library design |
| Q43456604 | Scaffold hopping by fragment replacement |
| Q33594273 | Scaffold topologies. 2. Analysis of chemical databases |
| Q91411623 | Screening of anti-inflammatory phytocompounds from Crateva adansonii leaf extracts and its validation by in silico modeling |
| Q52126371 | Search for predictive generic model of aqueous solubility using Bayesian neural nets. |
| Q33507396 | Searching chemical space with the Bayesian Idea Generator |
| Q23912999 | Selection of appropriate training and validation set chemicals for modelling dermal permeability by U-optimal design |
| Q99726174 | Self-learning Molecular Design for High Lithium-Ion Conductive Ionic Liquids using Maze Game |
| Q34119402 | Self-organizing ontology of biochemically relevant small molecules |
| Q109229003 | Self-referencing embedded strings (SELFIES): A 100% robust molecular string representation |
| Q101212045 | Semi-supervised Hierarchical Drug Embedding in Hyperbolic Space |
| Q55289818 | Series of screening compounds with high hit rates for the exploration of multi-target activities and assay interference. |
| Q53580506 | Similarity by compression. |
| Q56919111 | Simple Quantum Chemical Parameters as an Alternative to the Hammett Sigma Constants in QSAR Studies |
| Q38494187 | Simplified molecular input-line entry system and International Chemical Identifier in the QSAR analysis of styrylquinoline derivatives as HIV-1 integrase inhibitors |
| Q61925390 | Simulation and Modelling of Chemical and Biological Complex Systems |
| Q51408259 | Simulation of chemical metabolism for fate and hazard assessment. IV. Computer-based derivation of metabolic simulators from documented metabolism maps. |
| Q39114482 | Simulation-Based Algorithm for Two-Dimensional Chemical Structure Diagram Generation of Complex Molecules and Ligand-Protein Interactions |
| Q30344322 | SitePrint: three-dimensional pharmacophore descriptors derived from protein binding sites for family based active site analysis, classification, and drug design. |
| Q30872013 | Small molecule annotation for the Protein Data Bank |
| Q35092268 | Small-Molecule Library Subset Screening as an Aid for Accelerating Lead Identification |
| Q27902246 | Smiles2Monomers: a link between chemical and biological structures for polymers |
| Q48094213 | SmilesDrawer: Parsing and Drawing SMILES-Encoded Molecular Structures Using Client-Side JavaScript |
| Q40457788 | Software for teaching structure-hydrophobicity relationships. |
| Q43730054 | Solvation free energies and partition coefficients with the coarse-grained and hybrid all-atom/coarse-grained MARTINI models. |
| Q42675145 | Some Trends in Chem(o)informatics |
| Q40145049 | Spatial chemical distance based on atomic property fields |
| Q90019171 | Stafia-1: a STAT5a-Selective Inhibitor Developed via Docking-Based Screening of in Silico O-Phosphorylated Fragments |
| Q101127053 | State-of-the-Art Data Management: Improving the Reproducibility, Consistency, and Traceability of Structural Biology and in Vitro Biochemical Experiments |
| Q101226414 | State-of-the-art augmented NLP transformer models for direct and single-step retrosynthesis |
| Q58339404 | Statistical Indices for Simultaneous Large-Scale Metabolite Detections for a Single NMR Spectrum |
| Q58486739 | Statistical and theoretical studies of fluorophilicity |
| Q33317346 | Statistical confidence for variable selection in QSAR models via Monte Carlo cross-validation |
| Q38562442 | Stigmata: an algorithm to determine structural commonalities in diverse datasets |
| Q47637829 | Stochastic surface walking reaction sampling for resolving heterogeneous catalytic reaction network: A revisit to the mechanism of water-gas shift reaction on Cu. |
| Q33280441 | Strategies to search and design stabilizers of protein-protein interactions: a feasibility study |
| Q84768527 | Structural and potency relationships between scaffolds of compounds active against human targets |
| Q30353212 | Structural e-bioinformatics and drug design. |
| Q37469096 | Structural features of mammalian histidine decarboxylase reveal the basis for specific inhibition. |
| Q37599359 | Structural interactomics: informatics approaches to aid the interpretation of genetic variation and the development of novel therapeutics. |
| Q37184562 | Structural systems biology evaluation of metabolic thermotolerance in Escherichia coli |
| Q100950623 | Structural-based connectivity and omic phenotype evaluations (SCOPE): a cheminformatics toolbox for investigating lipidomic changes in complex systems |
| Q27890553 | Structure Diagram Generation |
| Q57004233 | Structure-Based Classification of Antibacterial Activity |
| Q47296656 | Structure-based discovery of new small molecule inhibitors of low molecular weight protein tyrosine phosphatase |
| Q40000762 | Structure-based discovery of novel non-nucleosidic DNA alkyltransferase inhibitors: virtual screening and in vitro and in vivo activities. |
| Q33917244 | Structure-based fragment hopping for lead optimization using predocked fragment database |
| Q40333119 | Structure-guided fragment-based in silico drug design of dengue protease inhibitors. |
| Q43592190 | Structure-toxicity analyses of Tetrahymena pyriformis exposed to pyridines -- an examination into extension of surface-response domains |
| Q97883939 | Study on Mechanism of Iridoid Glycosides Derivatives from Fructus Gardeniae in Jiangxi Province by Network Pharmacology |
| Q51080160 | Study on the agonists for the human Toll-like receptor-8 by molecular modeling. |
| Q48046275 | Substructure-based annotation of high-resolution multistage MS(n) spectral trees |
| Q43215075 | Super Natural II--a database of natural products |
| Q36434910 | SureChEMBL: a large-scale, chemically annotated patent document database. |
| Q58079602 | Survey of Similarity-based Prediction of Drug-protein Interactions |
| Q34271362 | Synthesis and nicotinic receptor activity of chemical space analogues of N-(3R)-1-azabicyclo[2.2.2]oct-3-yl-4-chlorobenzamide (PNU-282,987) and 1,4-diazabicyclo[3.2.2]nonane-4-carboxylic acid 4-bromophenyl ester (SSR180711). |
| Q92942381 | Systematic Enumeration of Elementary Reaction Steps in Surface Catalysis |
| Q33517698 | Systematic analysis of public domain compound potency data identifies selective molecular scaffolds across druggable target families |
| Q85550213 | Systematic assessment of compound series with SAR transfer potential |
| Q33291103 | Systems chemical biology |
| Q26859826 | Systems-level modeling of mycobacterial metabolism for the identification of new (multi-)drug targets |
| Q24644620 | T3DB: a comprehensively annotated database of common toxins and their targets |
| Q58545301 | TANGO: A high through-put conformation generation and semiempirical method-based optimization tool for ligand molecules |
| Q95646556 | TOP: A Deep Mixture Representation Learning Method for Boosting Molecular Toxicity Prediction |
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| Q57461833 | Targeting the Plasmodium falciparum Plasmepsin V by ligand-based virtual screening |
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| Q59849219 | Technical Note: Development of chemoinformatic tools to enumerate functional groups in molecules for organic aerosol characterization |
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| Q30395448 | The Art of Compiling Protein Binding Site Ensembles |
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| Q29030263 | The Chemical Space Project |
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| Q27061829 | The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics |
| Q92131467 | The Correlation Contradictions Index (CCI): Building up reliable models of mutagenic potential of silver nanoparticles under different conditions using quasi-SMILES |
| Q46788894 | The DEER database: a bridge connecting drugs, environmental effects, and regulations |
| Q92961103 | The Effect of Resampling on Data-Imbalanced Conditions for Prediction towards Nuclear Receptor Profiling Using Deep Learning |
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| Q57894586 | The Framework for 0-D Atmospheric Modeling (F0AM) v3.1 |
| Q60163897 | The Harvard Clean Energy Project: Large-Scale Computational Screening and Design of Organic Photovoltaics on the World Community Grid |
| Q28828887 | The Harvard organic photovoltaic dataset |
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| Q105742243 | The LOTUS Initiative for Open Natural Products Research: Knowledge Management through Wikidata |
| Q112143478 | The LOTUS initiative for open knowledge management in natural products research |
| Q28548332 | The LUX Score: A Metric for Lipidome Homology |
| Q95643542 | The Message Passing Neural Networks for Chemical Property Prediction on SMILES |
| Q98938463 | The Metabolic Forest: Predicting the Diverse Structures of Drug Metabolites |
| Q57976284 | The Molecule Calculator: A Web Application for Fast Quantum Mechanics-Based Estimation of Molecular Properties |
| Q51296823 | The Monte Carlo technique as a tool to predict LOAEL. |
| Q114798396 | The NORMAN Suspect List Exchange (NORMAN-SLE): facilitating European and worldwide collaboration on suspect screening in high resolution mass spectrometry |
| Q115715489 | The Next Frontier of Environmental Unknowns: Substances of Unknown or Variable Composition, Complex Reaction Products, or Biological Materials (UVCBs) |
| Q27867882 | The PubChem chemical structure sketcher |
| Q28710196 | The RCSB Protein Data Bank: new resources for research and education |
| Q28650443 | The RCSB Protein Data Bank: views of structural biology for basic and applied research and education |
| Q91765378 | The SAR Matrix Method and an Artificially Intelligent Variant for the Identification and Structural Organization of Analog Series, SAR Analysis, and Compound Design |
| Q35622724 | The SwissLipids knowledgebase for lipid biology |
| Q33651965 | The T1R2/T1R3 sweet receptor and TRPM5 ion channel taste targets with therapeutic potential |
| Q107031018 | The Three Pillars of Natural Product Dereplication. Alkaloids from the Bulbs of Urceolina peruviana (C. Presl) J.F. Macbr. as a Preliminary Test Case |
| Q46281310 | The TriForC database: a comprehensive up-to-date resource of plant triterpene biosynthesis. |
| Q28743128 | The University of Minnesota Pathway Prediction System: multi-level prediction and visualization |
| Q36749366 | The University of Minnesota pathway prediction system: predicting metabolic logic |
| Q40035987 | The Use of ClusterMine360 for the Analysis of Polyketide and Nonribosomal Peptide Biosynthetic Pathways |
| Q89673744 | The application of combination of Monte Carlo optimization method based QSAR modeling and molecular docking in drug design and development |
| Q91283689 | The assessment of efficient representation of drug features using deep learning for drug repositioning |
| Q50113474 | The binding database: overview and user's guide. |
| Q73667182 | The characterization of chemical structures using molecular properties. A survey |
| Q30881865 | The chemical component dictionary: complete descriptions of constituent molecules in experimentally determined 3D macromolecules in the Protein Data Bank |
| Q34318045 | The computational prediction of toxicity |
| Q39203618 | The discovery of phenylbenzamide derivatives as Grb7-based antitumor agents |
| Q74317876 | The effect of precision of molecular orbital descriptors on toxicity modeling of selected pyridines |
| Q99236853 | The enumeration of chemical space |
| Q42682435 | The environmental fate of organic pollutants through the global microbial metabolism |
| Q61940409 | The generalized invariom database (GID) |
| Q57464836 | The index of ideality of correlation: improvement of models for toxicity to algae |
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| Q28259568 | The markup is the model: reasoning about systems biology models in the Semantic Web era |
| Q51945212 | The molecule evoluator. An interactive evolutionary algorithm for the design of drug-like molecules. |
| Q48293149 | The octet rule in chemical space: generating virtual molecules. |
| Q35860866 | The pDynamo Program for Molecular Simulations using Hybrid Quantum Chemical and Molecular Mechanical Potentials |
| Q90757033 | The power of deep learning to ligand-based novel drug discovery |
| Q57168297 | The role of HLA-A*33:01 in patients with cholestatic hepatitis attributed to terbinafine |
| Q37788605 | The scaffold tree: an efficient navigation in the scaffold universe |
| Q92080550 | The study of the index of ideality of correlation as a new criterion of predictive potential of QSPR/QSAR-models |
| Q36122148 | The use of graph matching algorithms to identify biochemical substructures in synthetic chemical compounds: Application to metabolomics |
| Q44091145 | The use of molecular graphics in structure-based drug design |
| Q52059148 | Theoretical hydrogen bonding parameters for drug design. |
| Q59824920 | Thermodynamic properties of carbon–phenolic gas mixtures |
| Q56513693 | Three-Dimensional Quantitative Structure-Permeability Relationship Analysis for a Series of Inhibitors of Rhinovirus Replication |
| Q43964690 | Three-dimensional quantitative structure-activity relationships of inhibitors of P-glycoprotein |
| Q45181849 | Three-dimensional structure database of natural metabolites (3DMET): a novel database of curated 3D structures |
| Q51599134 | Three-dimensional structure generators of drug-like compounds: DG-AMMOS, an open-source package. |
| Q46964151 | Threshold of toxicological concern values for non-genotoxic effects in industrial chemicals: re-evaluation of the Cramer classification |
| Q47826104 | Topological structural alerts modulations of mammalian cell mutagenicity for halogenated derivatives. |
| Q48154944 | Topological sub-structural molecular design (TOPS-MODE): a useful tool to explore key fragments of human A3 adenosine receptor ligands. |
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| Q46075674 | Toward Quantitative Structure-Property Relationships for Charge Transfer Rates of Polycyclic Aromatic Hydrocarbons |
| Q89648367 | Toward a Comprehensive Treatment of Tautomerism in Chemoinformatics Including in InChI V2 |
| Q39706331 | Toward global metabolomics analysis with hydrophilic interaction liquid chromatography-mass spectrometry: improved metabolite identification by retention time prediction |
| Q97542250 | Toward heterogeneous information fusion: bipartite graph convolutional networks for in silico drug repurposing |
| Q28133319 | Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI |
| Q55509121 | Towards a generalized toxicity prediction model for oxide nanomaterials using integrated data from different sources. |
| Q24289511 | Towards a unifying, systems biology understanding of large-scale cellular death and destruction caused by poorly liganded iron: Parkinson's, Huntington's, Alzheimer's, prions, bactericides, chemical toxicology and others as examples |
| Q91381615 | Towards operando computational modeling in heterogeneous catalysis |
| Q51837456 | Towards quantifying the role of exact exchange in predictions of transition metal complex properties. |
| Q52584642 | Towards the Development of Global Nano-Quantitative Structure-Property Relationship Models: Zeta Potentials of Metal Oxide Nanoparticles. |
| Q90164315 | Toxicity Prediction Method Based on Multi-Channel Convolutional Neural Network |
| Q104474077 | Toxicity of Carbon Nanotubes: Molecular Mechanisms, Signaling Cascades, and Remedies in Biomedical Applications |
| Q36027800 | Toxicokinetic Triage for Environmental Chemicals |
| Q48541732 | Tracking binding modes of 1,2,4-trisubstituted imidazolinone P38 MAP kinase and ERK-2 inhibitors. |
| Q105288058 | Transfer Learning as Tool to Enhance Predictions of Molecular Properties Based on 2D Projections |
| Q99727650 | Transfer learning enables the molecular transformer to predict regio- and stereoselective reactions on carbohydrates |
| Q102131148 | Transformer-CNN: Swiss knife for QSAR modeling and interpretation |
| Q40303123 | Tree Growth-Hybrid Genetic Algorithm for Predicting the Structure of Small (TiO2)n, n = 2-13, Nanoclusters |
| Q101222848 | TrimNet: learning molecular representation from triplet messages for biomedicine |
| Q33273270 | TrixX: structure-based molecule indexing for large-scale virtual screening in sublinear time |
| Q58880965 | Tuning artificial intelligence on the de novo design of natural-product-inspired retinoid X receptor modulators |
| Q38679093 | Tutorial for the structure elucidation of small molecules by means of the LSD software |
| Q108812213 | Unassisted noise reduction of chemical reaction datasets |
| Q35011966 | Uncertainty of prebiotic scenarios: the case of the non-enzymatic reverse tricarboxylic acid cycle |
| Q33718167 | Unique identifiers for small molecules enable rigorous labeling of their atoms |
| Q62751200 | Universal Structure Conversion Method for Organic Molecules: From Atomic Connectivity to Three-Dimensional Geometry |
| Q35769580 | Unsupervised Structure Detection in Biomedical Data |
| Q99613802 | Unveiling molecular signatures of preeclampsia and gestational diabetes mellitus with multi-omics and innovative cheminformatics visualization tools |
| Q24815768 | Use of QSARs in international decision-making frameworks to predict ecologic effects and environmental fate of chemical substances |
| Q33524445 | Use of a (quantitative) structure-activity relationship [(Q)SAR] model to predict the toxicity of naphthenic acids |
| Q51211080 | Use of knowledge bases and QSARs to estimate the relative ecological risk of agrichemicals: a problem formulation exercise. |
| Q51514509 | Use of the SPARC software program to calculate hydrolysis rate constants for the polymeric brominated flame retardants BC-58 and FR-1025. |
| Q84597839 | Use of the bioaccumulation factor to screen chemicals for bioaccumulation potential |
| Q57042378 | Use of the index of ideality of correlation to improve predictive potential for biochemical endpoints |
| Q37190535 | Using ChemBank to probe chemical biology |
| Q35759382 | Using Cheminformatics in Drug Discovery |
| Q39670691 | Using DrugBank for In Silico Drug Exploration and Discovery |
| Q103011595 | Using Graph Databases to Investigate Trends in Structure-Activity Relationship Networks |
| Q62125931 | Using Internet Databases for Food Science Organic Chemistry Students To Discover Chemical Compound Information |
| Q62511394 | Using Molecular Quantum Similarity Measures under Stochastic Transformation To Describe Physical Properties of Molecular Systems |
| Q55008310 | Using SMILES strings for the description of chemical connectivity in the Crystallography Open Database. |
| Q30959496 | Using fragment chemistry data mining and probabilistic neural networks in screening chemicals for acute toxicity to the fathead minnow |
| Q46257632 | Using inverted indices for accelerating LINGO calculations |
| Q34225372 | Using novel descriptor accounting for ligand-receptor interactions to define and visually explore biologically relevant chemical space |
| Q81131250 | Using the Structure-function Linkage Database to characterize functional domains in enzymes |
| Q31127140 | Using the Tools and Resources of the RCSB Protein Data Bank. |
| Q98201064 | VAE-Sim: A Novel Molecular Similarity Measure Based on a Variational Autoencoder |
| Q56749500 | VSDMIP 1.5: an automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface |
| Q33378588 | VSDMIP: virtual screening data management on an integrated platform. |
| Q104789053 | Valid, Plausible, and Diverse Retrosynthesis Using Tied Two-Way Transformers with Latent Variables |
| Q54755607 | Virtual Activity Profiling of Bioactive Molecules by 1D Fingerprinting. |
| Q90900373 | Virtual Excited State Reference for the Discovery of Electronic Materials Database: An Open-Access Resource for Ground and Excited State Properties of Organic Molecules |
| Q48210818 | Virtual Exploration of the Ring Systems Chemical Universe |
| Q99234037 | Virtual Exploration of the Small-Molecule Chemical Universe below 160 Daltons |
| Q101117640 | Virtual Screening for Reactive Natural Products and Their Probable Artifacts of Solvolysis and Oxidation |
| Q46978096 | Virtual and biomolecular screening converge on a selective agonist for GPR30. |
| Q36307726 | Virtual design of chemical penetration enhancers for transdermal drug delivery. |
| Q81327462 | Virtual exploration of the small-molecule chemical universe below 160 Daltons |
| Q30864246 | Virtual fragment screening: an exploration of various docking and scoring protocols for fragments using Glide |
| Q34368348 | Virtual fragment screening: exploration of MM-PBSA re-scoring |
| Q44096715 | Virtual screen for ligands of orphan G protein-coupled receptors |
| Q100683301 | Virtual screening and free energy estimation for identifying Mycobacterium tuberculosis flavoenzyme DprE1 inhibitors |
| Q33223868 | Virtual screening and scaffold hopping based on GRID molecular interaction fields |
| Q53778867 | Virtual screening of molecular properties of chitosan and derivatives in search for druggable molecules. |
| Q56990827 | Visual Network Analysis of Dynamic Metabolic Pathways |
| Q39554333 | Visualization of Molecular Selectivity and Structure Generation for Selective Dopamine Inhibitors |
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| Q36307361 | WONKA and OOMMPPAA: analysis of protein-ligand interaction data to direct structure-based drug design |
| Q56919117 | WWW-based chemical information system |
| Q56919069 | Web-Based Calculation of Molecular Properties |
| Q89856513 | What Does the Machine Learn? Knowledge Representations of Chemical Reactivity |
| Q104619313 | What Makes a Paper Be Highly Cited? 60 Years of the Journal of Chemical Information and Modeling |
| Q44528827 | What can be learnt from an ecotoxicity database in the framework of the REACh regulation? |
| Q57979567 | What's in a Name? Moving Towards a Limited Vocabulary for Macromolecular Crystallisation |
| Q21957425 | Wikipedia Chemical Structure Explorer: substructure and similarity searching of molecules from Wikipedia |
| Q92762230 | Will Artificial Intelligence for Drug Discovery Impact Clinical Pharmacology? |
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| Q31995260 | World Wide Web-based system for the calculation of substituent parameters and substituent similarity searches |
| Q96019622 | X-ray Structure-Based Chemoinformatic Analysis Identifies Promiscuous Ligands Binding to Proteins from Different Classes with Varying Shapes |
| Q48253716 | X-ray Structures of Target-Ligand Complexes Containing Compounds with Assay Interference Potential. |
| Q27661244 | X-ray crystallographic and MD simulation studies on the mechanism of interfacial activation of a family I.3 lipase with two lids |
| Q56895469 | X-ray-Structure-Based Identification of Compounds with Activity against Targets from Different Families and Generation of Templates for Multitarget Ligand Design |
| Q116065662 | XSMILES: interactive visualization for molecules, SMILES and XAI attribution scores |
| Q24620625 | YMDB: the Yeast Metabolome Database |
| Q36702409 | Yeast-based automated high-throughput screens to identify anti-parasitic lead compounds |
| Q42779012 | antiSMASH: rapid identification, annotation and analysis of secondary metabolite biosynthesis gene clusters in bacterial and fungal genome sequences |
| Q96649252 | cgbind: A Python Module and Web App for Automated Metallocage Construction and Host-Guest Characterization |
| Q83704038 | coral Software: QSAR for Anticancer Agents |
| Q57005815 | eScience |
| Q90184954 | iATC-FRAKEL: A simple multi-label web-server for recognizing anatomical therapeutic chemical classes of drugs with their fingerprints only |
| Q50615528 | iLOGP: a simple, robust, and efficient description of n-octanol/water partition coefficient for drug design using the GB/SA approach. |
| Q92004744 | iQSPR in XenonPy: A Bayesian Molecular Design Algorithm |
| Q58490702 | iSpec: A Web-Based Activity for Spectroscopy Teaching |
| Q34432421 | mol2chemfig, a tool for rendering chemical structures from molfile or SMILES format to LATE X code |
| Q42719529 | molBLOCKS: decomposing small molecule sets and uncovering enriched fragments |
| Q51273426 | molSimplify: A toolkit for automating discovery in inorganic chemistry. |
| Q63352284 | mzTab-M: A Data Standard for Sharing Quantitative Results in Mass Spectrometry Metabolomics |
| Q84593340 | pK(a) values of the monohydroxylated polychlorinated biphenyls (OH-PCBs), polybrominated biphenyls (OH-PBBs), polychlorinated diphenyl ethers (OH-PCDEs), and polybrominated diphenyl ethers (OH-PBDEs) |
| Q62657947 | pKa Prediction from “Quantum Chemical Topology” Descriptors |
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| Q91430520 | rBAN: retro-biosynthetic analysis of nonribosomal peptides |
| Q31035068 | sc-PDB: an annotated database of druggable binding sites from the Protein Data Bank |
| Q101468480 | tmQM Dataset-Quantum Geometries and Properties of 86k Transition Metal Complexes |
| Q47117686 | vNN Web Server for ADMET Predictions |
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| Q38473842 | yaInChI: modified InChI string scheme for line notation of chemical structures |
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