scholarly article | Q13442814 |
P8978 | DBLP publication ID | journals/jcisd/GuhaHHMRSWW06 |
P356 | DOI | 10.1021/CI050400B |
P8608 | Fatcat ID | release_kxa5elw5engv5fjz2xdfls6dvu |
P932 | PMC publication ID | 4878861 |
P698 | PubMed publication ID | 16711717 |
P5875 | ResearchGate publication ID | 7069461 |
P50 | author | Peter Murray-Rust | Q908710 |
Rajarshi Guha | Q27065426 | ||
Christoph Steinbeck | Q5111731 | ||
Henry S. Rzepa | Q5727848 | ||
Egon Willighagen | Q20895241 | ||
Geoffrey R. Hutchison | Q28946652 | ||
Jörg Kurt Wegner | Q42783959 | ||
P2093 | author name string | Michael T Howard | |
P2860 | cites work | The Cathedral and the Bazaar | Q467363 |
Homesteading the Noosphere | Q470488 | ||
JChemPaint - Using the Collaborative Forces of the Internet to Develop a Free Editor for 2D Chemical Structures | Q27093381 | ||
NMRShiftDB - Constructing a Free Chemical Information System with Open-Source Components | Q27156560 | ||
Chemical Markup, XML, and the Worldwide Web. 1. Basic Principles | Q27783585 | ||
Chemical Markup, XML and the World-Wide Web. 2. Information Objects and the CMLDOM | Q28837897 | ||
van der Waals Volumes and Radii | Q26778457 | ||
The Chemistry Development Kit (CDK): an open-source Java library for Chemo- and Bioinformatics | Q27061829 | ||
Recent Developments of the Chemistry Development Kit (CDK) - An Open-Source Java Library for Chemo- and Bioinformatics | Q27065423 | ||
The Ame2003 atomic mass evaluation | Q29041394 | ||
Binding Energies in Atomic Negative Ions: III | Q30051067 | ||
The case for open-source software in drug discovery | Q36039834 | ||
Chirality Codes and Molecular Structure | Q45033804 | ||
Build vs. buy vs. both: the author describes a hybrid approach to the software implementation process. The concept of 'Both' balances the aspects of Building vs. Buying systems, to optimize the drug discovery laboratory's informatics capabilities | Q45033951 | ||
Coding and Ordering Kekulé Structures | Q45034194 | ||
On the perception of molecules from 3D atomic coordinates | Q45034246 | ||
A solution for the best rotation to relate two sets of vectors | Q45034417 | ||
Van der Waals Radii of Elements | Q45034485 | ||
Molecular mechanics parameters | Q45034592 | ||
Atomic weights of the elements 2001 (IUPAC Technical Report) | Q45034899 | ||
P433 | issue | 3 | |
P407 | language of work or name | English | Q1860 |
P921 | main subject | open science | Q309823 |
interoperability | Q749647 | ||
cheminformatics | Q910164 | ||
informatics | Q4027615 | ||
Blue Obelisk | Q4420286 | ||
P1104 | number of pages | 8 | |
P304 | page(s) | 991-8 | |
P577 | publication date | 2006-02-22 | |
P1433 | published in | Journal of Chemical Information and Modeling | Q3007982 |
P1476 | title | The Blue Obelisk-interoperability in chemical informatics | |
P478 | volume | 46 |
Q35786669 | 3,3'-Diindolylmethane (DIM) and its ring-substituted halogenated analogs (ring-DIMs) induce differential mechanisms of survival and death in androgen-dependent and -independent prostate cancer cells. |
Q45960586 | A Bayesian approach to in silico blood-brain barrier penetration modeling. |
Q48030050 | A Gibbs free energy correlation for automated docking of carbohydrates |
Q30155185 | A Glycam-Based Force Field for Simulations of Lipopolysaccharide Membranes: Parametrization and Validation. |
Q91520662 | A Ligand-Based Virtual Screening Method Using Direct Quantification of Generalization Ability |
Q38392886 | A Machine Learning Approach to Explain Drug Selectivity to Soluble and Membrane Protein Targets |
Q28475242 | A Structure-Based Approach for Mapping Adverse Drug Reactions to the Perturbation of Underlying Biological Pathways |
Q27134895 | A Survey of Quantitative Descriptions of Molecular Structure |
Q36769973 | A cheminformatic toolkit for mining biomedical knowledge |
Q33469847 | A chemogenomics view on protein-ligand spaces |
Q44219505 | A comparative study of support vector machine, artificial neural network and bayesian classifier for mutagenicity prediction |
Q43150315 | A new class of perfluorinated acid contaminants: primary and secondary substituted perfluoroalkyl sulfonamides are acidic at environmentally and toxicologically relevant pH values |
Q38500589 | A novel benzodioxole-containing inhibitor of Toxoplasma gondii growth alters the parasite cell cycle. |
Q36879476 | A novel microtubule inhibitor, MT3-037, causes cancer cell apoptosis by inducing mitotic arrest and interfering with microtubule dynamics |
Q33584475 | A novel storage method for near infrared spectroscopy chemometric models |
Q45892709 | A relational learning approach to Structure-Activity Relationships in drug design toxicity studies |
Q125387415 | A review of molecular representation in the age of machine learning |
Q39105954 | A structural hierarchy matching approach for molecular similarity/substructure searching. |
Q58738261 | A subsystem density-functional theory approach for the quantum chemical treatment of proteins |
Q31158703 | A web service infrastructure for thermochemical data |
Q84934477 | A web site for calculating the degree of chirality |
Q28465578 | ACPYPE - AnteChamber PYthon Parser interfacE |
Q36809334 | ATP4A gene regulatory network for fine-tuning of proton pump and ion channels |
Q57828802 | Abstract |
Q57266113 | Accessible haptic technology for drug design applications |
Q37366104 | Accurate and interpretable computational modeling of chemical mutagenicity |
Q30387736 | Advances in cheminformatics methodologies and infrastructure to support the data mining of large, heterogeneous chemical datasets |
Q45342422 | An extended database of keratin binding |
Q30760276 | An overview of data mining algorithms in drug induced toxicity prediction |
Q46053956 | Analysis of secondary structure effects on the IR and Raman spectra of polypeptides in terms of localized vibrations |
Q28534489 | Anti-aggregating effect of the naturally occurring dipeptide carnosine on aβ1-42 fibril formation |
Q64028919 | Applied Computational Chemistry for the Blind and Visually Impaired |
Q38620756 | Aromatic interactions at the ligand-protein interface: Implications for the development of docking scoring functions |
Q57665546 | Assessing the Effect of 2D Fingerprint Filtering on ILP-Based Structure-Activity Relationships Toxicity Studies in Drug Design |
Q40302910 | Assessment and Validation of Machine Learning Methods for Predicting Molecular Atomization Energies |
Q43105884 | Assessment of programs for ligand binding affinity prediction |
Q44740187 | Association of feature gene expression with structural fingerprints of chemical compounds |
Q83613670 | Atomdroid: a computational chemistry tool for mobile platforms |
Q28481518 | AutoClickChem: click chemistry in silico |
Q93852281 | Autochemistry: A Research Paradigm Based on Artificial Intelligence and Big Data |
Q33796206 | Automated bond order assignment as an optimization problem |
Q51913766 | Automatic perception of organic molecules based on essential structural information. |
Q21092922 | Avogadro: an advanced semantic chemical editor, visualization, and analysis platform |
Q115142919 | Belousov–Zhabotinsky reaction: an open-source approach |
Q51463041 | Benchmarking Electron Densities and Electrostatic Potentials of Proteins from the Three-Partition Frozen Density Embedding Method. |
Q28553456 | BioPPSy: An Open-Source Platform for QSAR/QSPR Analysis |
Q21284369 | Bioclipse 2: a scriptable integration platform for the life sciences |
Q21093640 | Bioclipse: an open source workbench for chemo- and bioinformatics |
Q33436371 | Bioisosteric similarity of molecules based on structural alignment and observed chemical replacements in drugs |
Q33730379 | CLEVER: A general design tool for combinatorial libraries |
Q33382944 | CLEVER: pipeline for designing in silico chemical libraries. |
Q28247031 | Centriolar satellites: key mediators of centrosome functions |
Q56914904 | Chapter 17. Open Source Tools for Read-Across and Category Formation |
Q66711561 | Chapter 7 Achieving a Holistic Web in the Chemistry Curriculum |
Q43435904 | Charge parametrization of the DvH-c3 heme group: validation using constant-(pH,E) molecular dynamics simulations |
Q28818465 | ChemEngine: harvesting 3D chemical structures of supplementary data from PDF files |
Q28530229 | ChemMine tools: an online service for analyzing and clustering small molecules |
Q33993994 | ChemT, an open-source software for building template-based chemical libraries. |
Q27134700 | Chemical Markup, XML, and the World Wide Web. 7. CMLSpect, an XML Vocabulary for Spectral Data |
Q30486145 | Chemical information matters: an e-Research perspective on information and data sharing in the chemical sciences |
Q40064571 | Chemical structure representations and applications in computational toxicity |
Q35059291 | Cheminformatic analysis of high-throughput compound screens. |
Q28660809 | Cheminformatics and the Semantic Web: adding value with linked data and enhanced provenance |
Q27701844 | Chemistry publication – making the revolution |
Q33348428 | ChemmineR: a compound mining framework for R. |
Q37804907 | Classifying and scoring of molecules with the NGN: new datasets, significance tests, and generalization. |
Q54405156 | Collaborative Cheminformatics Applications |
Q50124962 | Communicating chemistry |
Q57665556 | Comparative Study of Classification Algorithms Using Molecular Descriptors in Toxicological DataBases |
Q51556901 | Comparative assessment of strategies to identify similar ligand-binding pockets in proteins. |
Q129156655 | Comparing quantitative prediction methods for the discovery of small-molecule chiral catalysts |
Q33444095 | Comparison of molecular fingerprint methods on the basis of biological profile data |
Q36952368 | Complementarity between public and commercial databases: new opportunities in medicinal chemistry informatics |
Q30393891 | Comprehensive Structural and Functional Characterization of the Human Kinome by Protein Structure Modeling and Ligand Virtual Screening |
Q92330558 | Computational Opportunities and Challenges in Finding Cyclic Peptide Modulators of Protein-Protein Interactions |
Q28254860 | Computational approaches to developing short cyclic peptide modulators of protein-protein interactions |
Q33444092 | Computational fragment-based approach at PDB scale by protein local similarity |
Q55312836 | Computational screening of organic polymer dielectrics for novel accelerator technologies. |
Q82324131 | Computer-aided drug design platform using PyMOL |
Q43807422 | Computer-aided identification of novel protein targets of bisphenol A. |
Q46641673 | Confab – generation of diverse low energy conformers. |
Q84767630 | Conformation-dependent QSPR models: logPOW |
Q125908203 | Data Formats for Elementary Gas Phase Kinetics, Part 1: Unique Representations of Species at the Molecular Level |
Q30746483 | Data model, dictionaries, and desiderata for biomolecular simulation data indexing and sharing |
Q33850046 | Data-driven high-throughput prediction of the 3-D structure of small molecules: review and progress |
Q48057096 | Database supported candidate search for metabolite identification |
Q39640282 | Design, synthesis, and preclinical evaluation of new 5,6- (or 6,7-) disubstituted-2-(fluorophenyl)quinolin-4-one derivatives as potent antitumor agents. |
Q51546328 | Determination of the crystal structure of nifedipine form C by synchrotron powder diffraction. |
Q62563630 | Developing and Implementing a Combined Chemistry and Informatics Curriculum for Undergraduate and Graduate Students in the Czech Republic |
Q49035189 | Direct computation of parameters for accurate polarizable force fields |
Q28547092 | Discovery of Novel Liver-Stage Antimalarials through Quantum Similarity |
Q39935009 | Discovery of novel PPAR ligands by a virtual screening approach based on pharmacophore modeling, 3D shape, and electrostatic similarity screening |
Q35505469 | Discovery of potent, novel, non-toxic anti-malarial compounds via quantum modelling, virtual screening and in vitro experimental validation |
Q33340075 | Discovery of power-laws in chemical space. |
Q31152159 | Distributed chemical computing using ChemStar: an open source java remote method invocation architecture applied to large scale molecular data from PubChem |
Q44750478 | Docking and quantitative structure-activity relationship of oxadiazole derivates as inhibitors of GSK3β. |
Q27653926 | Does a fast nuclear magnetic resonance spectroscopy- and X-ray crystallography hybrid approach provide reliable structural information of ligand-protein complexes? A case study of metalloproteinases |
Q28534178 | Drug Promiscuity in PDB: Protein Binding Site Similarity Is Key |
Q34271192 | Drug repositioning through incomplete bi-cliques in an integrated drug-target-disease network |
Q57459975 | Drugs and Drug-Like Compounds: Discriminating Approved Pharmaceuticals from Screening-Library Compounds |
Q102206640 | Effect of imidazolium based ionic liquids on CO-association dynamics and thermodynamic stability of Ferrocytochrome c |
Q42183456 | Effect of variation of the strength of the aromatic interactions of tryptophan on the cooperative structural refolding behavior of a peptide from HIV 1. |
Q35177638 | Efficient discovery of responses of proteins to compounds using active learning |
Q34060880 | Efficient substructure searching of large chemical libraries: the ABCD chemical cartridge |
Q27134827 | Elemental composition determination based on MSn |
Q51310033 | Event-based criteria in GT-STAF information indices: theory, exploratory diversity analysis and QSPR applications. |
Q34270284 | FTMAP: extended protein mapping with user-selected probe molecules |
Q87472581 | Factor defining the effects of glycine betaine on the thermodynamic stability and internal dynamics of horse cytochrome C |
Q27144201 | Fast and Accurate Modeling of Molecular Atomization Energies with Machine Learning |
Q27144191 | Finding MOFs for highly selective CO2/N2 adsorption using materials screening based on efficient assignment of atomic point charges |
Q34138135 | First identification of small-molecule inhibitors of Pontin by combining virtual screening and enzymatic assay |
Q33710873 | First-principles thermochemistry for gas phase species in an industrial rutile chlorinator |
Q33482309 | First-principles thermochemistry for silicon species in the decomposition of tetraethoxysilane |
Q33488950 | Flexible alignment of small molecules using the penalty method |
Q84529571 | Food-related compounds that modulate expression of inducible nitric oxide synthase may act as its inhibitors |
Q47916569 | Fragment-Based De Novo Design of Cyclin-Dependent Kinase 2 Inhibitors |
Q33321662 | Fragment-based de novo ligand design by multiobjective evolutionary optimization |
Q51386173 | Freely available conformer generation methods: how good are they? |
Q33957419 | Frog2: Efficient 3D conformation ensemble generator for small compounds. |
Q35914146 | Frog: a FRee Online druG 3D conformation generator. |
Q30632651 | From data to analysis: linking NWChem and Avogadro with the syntax and semantics of Chemical Markup Language |
Q33744935 | Fuzzy ARTMAP prediction of biological activities for potential HIV-1 protease inhibitors using a small molecular data set. |
Q57905306 | Gradient-driven molecule construction: An inverse approach applied to the design of small-molecule fixating catalysts |
Q37859732 | Graph-based similarity concepts in virtual screening |
Q34432448 | HSQC spectral based similarity matching of compounds using nearest neighbours and a fast discrete genetic algorithm |
Q47991366 | HotLig: a molecular surface-directed approach to scoring protein-ligand interactions |
Q27921802 | How Large Is the Metabolome? A Critical Analysis of Data Exchange Practices in Chemistry |
Q46791293 | How to winnow actives from inactives: introducing molecular orthogonal sparse bigrams (MOSBs) and multiclass Winnow. |
Q33400428 | Identifying conformational changes of the beta(2) adrenoceptor that enable accurate prediction of ligand/receptor interactions and screening for GPCR modulators |
Q51416672 | Improving classical substructure-based virtual screening to handle extrapolation challenges. |
Q27671113 | In Silico and Intuitive Predictions of CYP46A1 Inhibition by Marketed Drugs with Subsequent Enzyme Crystallization in Complex with Fluvoxamine |
Q90451209 | In silico identification and evaluation of potential interaction of Azadirachta indica phytochemicals with Plasmodium falciparum heat shock protein 90 |
Q27671584 | In silicoidentification and crystal structure validation of caspase-3 inhibitors without a P1 aspartic acid moiety |
Q58680443 | Including protein density relaxation effects in first-principles embedding calculations of cofactor excitation energies |
Q47770572 | Influence of protonation, tautomeric, and stereoisomeric states on protein-ligand docking results |
Q38913988 | Inhibition of the insulin-like growth factor 1 receptor by CHM-1 blocks proliferation of glioblastoma multiforme cells |
Q27662071 | Inhibition studies of Mycobacterium tuberculosis salicylate synthase (MbtI) |
Q36590450 | Insights from comprehensive multiple receptor docking to HDAC8. |
Q82758526 | Insights into the structure of urea-like compounds as inhibitors of the juvenile hormone epoxide hydrolase (JHEH) of the tobacco hornworm Manduca sexta: analysis of the binding modes and structure-activity relationships of the inhibitors by docking |
Q38136283 | Integrated approach to structure-based enzymatic drug design: molecular modeling, spectroscopy, and experimental bioactivity |
Q28475578 | Integrating statistical predictions and experimental verifications for enhancing protein-chemical interaction predictions in virtual screening |
Q33832481 | Integrative computational protocol for the discovery of inhibitors of the Helicobacter pylori nickel response regulator (NikR). |
Q30372815 | Interaction model based on local protein substructures generalizes to the entire structural enzyme-ligand space. |
Q43100993 | Interaction studies to evaluate 2- carboxyphenolate analogues as inhibitor of anti-apoptotic protein Bcl-2. |
Q57739906 | Interactive Discriminative Mining of Chemical Fragments |
Q34786216 | Internet-based tools for communication and collaboration in chemistry |
Q39892203 | Introduction to Cheminformatics |
Q36088906 | KNIME Workflow to Assess PAINS Filters in SMARTS Format. Comparison of RDKit and Indigo Cheminformatics Libraries |
Q89080216 | KRAKENX: software for the generation of alignment-independent 3D descriptors |
Q51673917 | Knowledge-based scoring functions in drug design. 1. Developing a target-specific method for kinase-ligand interactions. |
Q83065845 | Knowledge-based scoring functions in drug design: 2. Can the knowledge base be enriched? |
Q58213340 | Letter to the editor: Electronic data formats for open storage of published chemical kinetic data |
Q52849077 | LigMatch: a multiple structure-based ligand matching method for 3D virtual screening. |
Q33492553 | Ligand scaffold hopping combining 3D maximal substructure search and molecular similarity |
Q27062639 | Linking the Resource Description Framework to cheminformatics and proteochemometrics |
Q34791024 | Lipophilic derivatives of natural chlorins: synthesis, mixed micelles with phospholipids, and uptake by cultured cells |
Q51788990 | Localizing normal modes in large molecules. |
Q57739969 | LogCHEM: Interactive Discriminative Mining of Chemical Structure |
Q35765681 | Machine Learning Predictions of Molecular Properties: Accurate Many-Body Potentials and Nonlocality in Chemical Space |
Q56919364 | Machine learning for quantum mechanics in a nutshell |
Q56919402 | Machine learning of molecular electronic properties in chemical compound space |
Q39696411 | Mechanisms of interaction between persistent organic pollutants (POPs) and CYP2B6: An in silico approach |
Q30367299 | Method for comparing the structures of protein ligand-binding sites and application for predicting protein-drug interactions. |
Q51334109 | Modeling loop backbone flexibility in receptor-ligand docking simulations. |
Q64056367 | MoleGear: A Java-Based Platform for Evolutionary De Novo Molecular Design |
Q27134682 | Molecular Chemometrics |
Q43779522 | Molecular modelling of subtypes (alpha(2A), alpha(2B) and alpha(2C)) of alpha(2)-adrenoceptors: a comparative study |
Q39642339 | Molecular modelling studies of new potential human DNA polymerase α inhibitors |
Q33509185 | Molecular models for intrastrand DNA G-quadruplexes |
Q57440659 | Molecular similarity and diversity approaches in chemoinformatics |
Q58800079 | Mutation Study of Malaysian Patients with Ornithine Transcarbamylase Deficiency: Clinical, Molecular, and Bioinformatics Analyses of Two Novel Missense Mutations of the Gene |
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 |
Q96678457 | NFDI4Chem - Towards a National Research Data Infrastructure for Chemistry in Germany |
Q34028446 | Niflumic acid blocks native and recombinant T-type channels |
Q31019586 | Normalizing molecular docking rankings using virtually generated decoys |
Q35013835 | On the diversity of physicochemical environments experienced by identical ligands in binding pockets of unrelated proteins |
Q62141607 | On the transferability of fractional contributions to the hydration free energy of amino acids |
Q56982883 | One-class approach: models for virtual screening of non-nucleoside HIV-1 reverse transcriptase inhibitors based on the concept of continuous molecular fields |
Q51523795 | One-class classification as a novel method of ligand-based virtual screening: the case of glycogen synthase kinase 3β inhibitors. |
Q28530221 | Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information |
Q59742198 | Ontology of core data mining entities |
Q21092921 | Open Data, Open Source and Open Standards in chemistry: The Blue Obelisk five years on |
Q21202760 | Open access and open source in chemistry |
Q42695374 | Open chemistry: RESTful web APIs, JSON, NWChem and the modern web application. |
Q117043683 | Open data and algorithms for open science in AI-driven molecular informatics |
Q21004179 | Open science is a research accelerator |
Q27134879 | Open source drug discovery with Bioclipse |
Q28598346 | Open source molecular modeling |
Q51544926 | Open3DALIGN: an open-source software aimed at unsupervised ligand alignment. |
Q27921857 | OpenTox predictive toxicology framework: toxicological ontology and semantic media wiki-based OpenToxipedia |
Q91629324 | Operators in quantum machine learning: Response properties in chemical space |
Q27998698 | Optimal assignment methods for ligand-based virtual screening |
Q34637014 | Optimization and visualization of the edge weights in optimal assignment methods for virtual screening |
Q30354195 | Optimizing scoring function of protein-nucleic acid interactions with both affinity and specificity. |
Q27998666 | OrChem - An open source chemistry search engine for Oracle(R) |
Q35782510 | Pcetk: A pDynamo-based Toolkit for Protonation State Calculations in Proteins |
Q56511193 | Pioneering Use of the Cloud for Development of Collaborative Drug Discovery (CDD) Database |
Q84625901 | Potential interaction of natural dietary bioactive compounds with COX-2 |
Q43668680 | Power keys: a novel class of topological descriptors based on exhaustive subgraph enumeration and their application in substructure searching |
Q37105680 | Pre-docking filter for protein and ligand 3D structures |
Q43284967 | Predicting multiple ligand binding modes using self-consistent pharmacophore hypotheses |
Q56978004 | Predicting the anchoring of liquid crystals at a solid surface: 5-cyanobiphenyl on cristobalite and glassy silica surfaces of increasing roughness |
Q39777462 | Prediction of a new surface binding pocket and evaluation of inhibitors against huntingtin interacting protein 14: an insight using docking studies. |
Q56289719 | Prediction of chemical toxicity with local support vector regression and activity-specific kernels |
Q61039845 | Productisation: A review and research agenda |
Q36386960 | Profiling lipid-protein interactions using nonquenched fluorescent liposomal nanovesicles and proteome microarrays |
Q34249136 | Pteros: fast and easy to use open-source C++ library for molecular analysis. |
Q33889644 | PyADF--a scripting framework for multiscale quantum chemistry |
Q121603594 | PyXtal: A Python library for crystal structure generation and symmetry analysis |
Q37304442 | Q-Dock: Low-resolution flexible ligand docking with pocket-specific threading restraints |
Q39821842 | Quantitative Structure–Activity Relationship of Organosulphur Compounds as Soybean 15‐Lipoxygenase Inhibitors Using CoMFA and CoMSIA |
Q35895080 | Quantitative assignment of reaction directionality in a multicompartmental human metabolic reconstruction. |
Q84785024 | Quantum chemical characterization of Abraham solvation parameters for gas-liquid chromatographic stationary phases |
Q99236854 | Recent Advances in the Open Access Cheminformatics Toolkits, Software Tools, Workflow Environments, and Databases |
Q36825851 | Recent advances in chemoinformatics |
Q33443633 | Recent advances in computer-aided drug design |
Q24650571 | Remediation of the protein data bank archive |
Q83503149 | ReverseScreen3D: a structure-based ligand matching method to identify protein targets |
Q36264705 | Robust scoring functions for protein-ligand interactions with quantum chemical charge models |
Q24619966 | SCRIPDB: a portal for easy access to syntheses, chemicals and reactions in patents |
Q50947252 | SOMP: web server for in silico prediction of sites of metabolism for drug-like compounds. |
Q33878164 | SPA-LN: a scoring function of ligand-nucleic acid interactions via optimizing both specificity and affinity |
Q27144118 | Samb V ca: A Web Application for the Calculation of the Buried Volume of N-Heterocyclic Carbene Ligands |
Q37728265 | ScafBank: a public comprehensive Scaffold database to support molecular hopping |
Q55044100 | Scholarly communication 2.0: evolution or design? |
Q85764756 | Screening of drug target proteins by 2D ligand matching approach |
Q34119402 | Self-organizing ontology of biochemically relevant small molecules |
Q21563489 | Semantic Similarity for Automatic Classification of Chemical Compounds |
Q28842644 | Semantic Web integration of Cheminformatics resources with the SADI framework |
Q30358261 | SemanticEye: a semantic web application to rationalize and enhance chemical electronic publishing. |
Q53580506 | Similarity by compression. |
Q61630497 | Small Molecule Inhibitors of Metabolic Enzymes Repurposed as a New Class of Anthelmintics |
Q53404642 | Small molecule inhibitors that discriminate between protein arginine N-methyltransferases PRMT1 and CARM1. |
Q43758251 | Small molecule interaction with lipid bilayers: a molecular dynamics study of chlorhexidine. |
Q27867885 | Software platform virtualization in chemistry research and university teaching |
Q42675145 | Some Trends in Chem(o)informatics |
Q30428043 | Specificity and affinity quantification of protein-protein interactions |
Q35819956 | Specificity quantification of biomolecular recognition and its implication for drug discovery |
Q91704689 | Structural, spectroscopic and first-principles studies of new aminocoumarin derivatives |
Q34787536 | Structure-based design of small-molecule ligands of phosphofructokinase-2 activating or inhibiting glycolysis. |
Q37019530 | Structure-based discovery of fiber-binding compounds that reduce the cytotoxicity of amyloid beta |
Q28476470 | Structure-based drug design of a new chemical class of small molecules active against influenza A nucleoprotein in vitro and in vivo |
Q46234578 | Structure-based optimization of GRP78-binding peptides that enhances efficacy in cancer imaging and therapy |
Q24643366 | SuperCYP: a comprehensive database on Cytochrome P450 enzymes including a tool for analysis of CYP-drug interactions |
Q41810074 | SuperScent--a database of flavors and scents |
Q37202625 | SuperToxic: a comprehensive database of toxic compounds |
Q36749432 | Superimpose: a 3D structural superposition server |
Q51918959 | Support vector inductive logic programming outperforms the naive Bayes classifier and inductive logic programming for the classification of bioactive chemical compounds. |
Q27144176 | SwissDock, a protein-small molecule docking web service based on EADock DSS |
Q27136894 | SwissParam: A fast force field generation tool for small organic molecules |
Q34423599 | Synthesis and in silico screening of a library of β-carboline-containing compounds |
Q39446787 | Synthesis of 21-nitrogen substituted pregna-5,17(20)-dienes from pregnenolone |
Q48061206 | Synthesis, Molecular Docking, Molecular Dynamics Studies, and Biological Evaluation of 4H-Chromone-1,2,3,4-tetrahydropyrimidine-5-carboxylate Derivatives as Potential Antileukemic Agents. |
Q38960040 | Systematic analyses of drugs and disease indications in RepurposeDB reveal pharmacological, biological and epidemiological factors influencing drug repositioning. |
Q42615440 | TMACC: interpretable correlation descriptors for quantitative structure-activity relationships. |
Q27062312 | The Chemical Information Ontology: provenance and disambiguation for chemical data on the biological semantic web |
Q30149558 | The Chemistry Development Kit (CDK) v2.0: atom typing, depiction, molecular formulas, and substructure searching |
Q28743257 | The Quixote project: Collaborative and Open Quantum Chemistry data management in the Internet age |
Q27144143 | The SIESTA method; developments and applicability |
Q33718933 | The SMARTCyp cytochrome P450 metabolism prediction server |
Q94217163 | The chemfp project |
Q34061894 | The interprotein scoring noises in glide docking scores. |
Q24318335 | The metastasis-promoting phosphatase PRL-3 shows activity toward phosphoinositides |
Q27671805 | The prion protein binds thiamine |
Q33400937 | The protein-small-molecule database, a non-redundant structural resource for the analysis of protein-ligand binding |
Q42983154 | Theoretical targets for TCDD: a bioinformatics approach |
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 |
Q27134746 | Towards interoperable and reproducible QSAR analyses: Exchange of datasets |
Q42649041 | Translational bioinformatics: data-driven drug discovery and development |
Q27062487 | Userscripts for the life sciences |
Q27144456 | Using Open Source Computational Tools for Predicting Human Metabolic Stability and Additional Absorption, Distribution, Metabolism, Excretion, and Toxicity Properties |
Q45959638 | Using conditional inference trees and random forests to predict the bioaccumulation potential of organic chemicals. |
Q56398200 | Utilizing open source software to facilitate communication of chemistry at RSC |
Q56749500 | VSDMIP 1.5: an automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface |
Q27144110 | Very fast prediction and rationalization of pKa values for protein-ligand complexes |
Q50906655 | Virtual Screening for HIV Protease Inhibitors Using a Novel Database Filtering Procedure. |
Q28488055 | Virtual and biophysical screening targeting the γ-tubulin complex--a new target for the inhibition of microtubule nucleation |
Q51617319 | Virtual decoy sets for molecular docking benchmarks. |
Q28475016 | Virtual screening for HIV protease inhibitors: a comparison of AutoDock 4 and Vina |
Q108811012 | Virtual screening of inorganic materials synthesis parameters with deep learning |
Q38447568 | Web service infrastructure for chemoinformatics |
Q30485497 | Web-based services for drug design and discovery |
Q92942342 | Workflows Allowing Creation of Journal Article Supporting Information and Findable, Accessible, Interoperable, and Reusable (FAIR)-Enabled Publication of Spectroscopic Data |
Q56993184 | XtalOpt: An open-source evolutionary algorithm for crystal structure prediction |
Q42658650 | ZEOBUILDER: A GUI toolkit for the construction of complex molecular structures on the nanoscale with building blocks |
Q38970243 | Zhankuic acid A as a novel JAK2 inhibitor for the treatment of concanavalin A-induced hepatitis |
Q37627728 | Zhankuic acid A isolated from Taiwanofungus camphoratus is a novel selective TLR4/MD-2 antagonist with anti-inflammatory properties |
Q27144102 | cclib: A library for package-independent computational chemistry algorithms |
Q36863324 | chemf: A purely functional chemistry toolkit |
Q39531365 | eFindSite: Enhanced Fingerprint-Based Virtual Screening Against Predicted Ligand Binding Sites in Protein Models |
Q45958946 | eFindSite: improved prediction of ligand binding sites in protein models using meta-threading, machine learning and auxiliary ligands. |
Q28244457 | wwLigCSRre: a 3D ligand-based server for hit identification and optimization |
Q47418570 | xMaP-An Interpretable Alignment-Free Four-Dimensional Quantitative Structure-Activity Relationship Technique Based on Molecular Surface Properties and Conformer Ensembles |
Q908710 | Peter Murray-Rust | notable work | P800 |
Search more.