| scholarly article | Q13442814 |
| P2093 | author name string | Shaomeng Wang | |
| Renxiao Wang | |||
| Yipin Lu | |||
| P433 | issue | 12 | |
| P407 | language of work or name | English | Q1860 |
| P304 | page(s) | 2287-2303 | |
| P577 | publication date | 2003-06-01 | |
| P1433 | published in | Journal of Medicinal Chemistry | Q900316 |
| P1476 | title | Comparative evaluation of 11 scoring functions for molecular docking | |
| P478 | volume | 46 |
| Q30360125 | A Bayesian statistical approach of improving knowledge-based scoring functions for protein-ligand interactions. |
| Q39425242 | A D3R prospective evaluation of machine learning for protein-ligand scoring. |
| Q64168599 | A Diverse Benchmark Based on 3D Matched Molecular Pairs for Validating Scoring Functions |
| Q41679907 | A Mixed QM/MM Scoring Function to Predict Protein-Ligand Binding Affinity |
| Q41928784 | A Network Pharmacology-Based Study on the Hepatoprotective Effect of Fructus Schisandrae |
| Q92589923 | A Structure-Based Drug Discovery Paradigm |
| Q34220542 | A collaborative environment for developing and validating predictive tools for protein biophysical characteristics |
| Q43206017 | A comparative study of AutoDock and PMF scoring performances, and SAR of 2-substituted pyrazolotriazolopyrimidines and 4-substituted pyrazolopyrimidines as potent xanthine oxidase inhibitors |
| Q92107770 | A comprehensive review of computational techniques for the prediction of drug side effects |
| Q42418169 | A critical assessment of the performance of protein-ligand scoring functions based on NMR chemical shift perturbations. |
| Q51785467 | A fast protein-ligand docking algorithm based on hydrogen bond matching and surface shape complementarity. |
| Q40496890 | A flexible docking scheme to explore the binding selectivity of PDZ domains |
| Q41381019 | A generalized knowledge-based discriminatory function for biomolecular interactions |
| Q33557818 | A knowledge-guided strategy for improving the accuracy of scoring functions in binding affinity prediction |
| Q28276262 | A machine learning approach to predicting protein-ligand binding affinity with applications to molecular docking |
| Q35205302 | A method to enhance the hit ratio by a combination of structure-based drug screening and ligand-based screening. |
| Q51886827 | A new peptide docking strategy using a mean field technique with mutually orthogonal Latin square sampling. |
| Q34707166 | A rapid identification of hit molecules for target proteins via physico-chemical descriptors |
| Q53314784 | A spectroscopic and molecular dynamic approach on the interaction between ionic liquid type gemini surfactant and human serum albumin. |
| Q94211057 | ACID: a free tool for drug repurposing using consensus inverse docking strategy |
| Q34377911 | Advances and challenges in protein-ligand docking |
| Q28542829 | Adverse drug reaction prediction using scores produced by large-scale drug-protein target docking on high-performance computing machines |
| Q39984340 | Allene as an alternative functional group for drug design: effect of C--C multiple bonds conjugated with quinazolines on the inhibition of EGFR tyrosine kinase. |
| Q55518791 | AlloFinder: a strategy for allosteric modulator discovery and allosterome analyses. |
| Q51910625 | AmineDB: large scale docking of amines with CYP2D6 and scoring for druglike properties--towards defining the scope of the chemical defense against foreign amines in humans. |
| Q37104891 | Amyloid-β peptides act as allosteric modulators of cholinergic signalling through formation of soluble BAβACs. |
| Q48185476 | An Anti-Cancer Drug Candidate OSI-027 and its Analog as Inhibitors of mTOR: Computational Insights Into the Inhibitory Mechanisms. |
| Q59062547 | An Assessment of Alternative Low Level Calculation Methods for the Initial Selection of Conformers of Diastereomeric Esters |
| Q55385594 | An Efficient Implementation of the Nwat-MMGBSA Method to Rescore Docking Results in Medium-Throughput Virtual Screenings. |
| Q91693962 | An Evaluation of the Potential of NMR Spectroscopy and Computational Modelling Methods to Inform Biopharmaceutical Formulations |
| Q30400539 | An integrated approach with new strategies for QSAR models and lead optimization |
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| Q28389011 | Androgen and Progesterone Receptors Are Targets for Bisphenol A (BPA), 4-Methyl-2,4-bis-(P-Hydroxyphenyl)Pent-1-Ene--A Potent Metabolite of BPA, and 4-Tert-Octylphenol: A Computational Insight |
| Q37729503 | Antcin A, a steroid-like compound from Antrodia camphorata, exerts anti-inflammatory effect via mimicking glucocorticoids |
| Q93075587 | Anticancer compound XL765 as PI3K/mTOR dual inhibitor: A structural insight into the inhibitory mechanism using computational approaches |
| Q28540187 | Anticancer compound plumbagin and its molecular targets: a structural insight into the inhibitory mechanisms using computational approaches |
| Q35827087 | Antroquinonol Targets FAK-Signaling Pathway Suppressed Cell Migration, Invasion, and Tumor Growth of C6 Glioma |
| Q28484175 | Application of consensus scoring and principal component analysis for virtual screening against β-secretase (BACE-1) |
| Q84395800 | Application of docking-based comparative intermolecular contacts analysis to validate Hsp90α docking studies and subsequent in silico screening for inhibitors |
| Q52666970 | Assessing protein-ligand interaction scoring functions with the CASF-2013 benchmark. |
| Q41921801 | Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from docking |
| Q43105884 | Assessment of programs for ligand binding affinity prediction |
| Q41043727 | BP-Dock: a flexible docking scheme for exploring protein-ligand interactions based on unbound structures |
| Q30875193 | Benchmarking methods and data sets for ligand enrichment assessment in virtual screening |
| Q33757755 | Binding affinity prediction with property-encoded shape distribution signatures |
| Q27702220 | CSAR Benchmark Exercise 2013: Evaluation of Results from a Combined Computational Protein Design, Docking, and Scoring/Ranking Challenge |
| Q35263970 | CSAR benchmark exercise of 2010: combined evaluation across all submitted scoring functions. |
| Q45961158 | CScore: a simple yet effective scoring function for protein-ligand binding affinity prediction using modified CMAC learning architecture. |
| Q51914537 | Calculations of protein-ligand binding entropy of relative and overall molecular motions. |
| Q51664708 | Can we trust docking results? Evaluation of seven commonly used programs on PDBbind database. |
| Q80467476 | Can we use docking and scoring for hit-to-lead optimization? |
| Q37848281 | Challenges and advances in computational docking: 2009 in review |
| Q35206344 | Challenges, applications, and recent advances of protein-ligand docking in structure-based drug design. |
| Q26779035 | Charting a Path to Success in Virtual Screening |
| Q40616404 | Cheminformatics meets molecular mechanics: a combined application of knowledge-based pose scoring and physical force field-based hit scoring functions improves the accuracy of structure-based virtual screening |
| Q34221890 | Clinically used antirheumatic agent auranofin is a proteasomal deubiquitinase inhibitor and inhibits tumor growth |
| Q36900717 | Comparative performance of several flexible docking programs and scoring functions: enrichment studies for a diverse set of pharmaceutically relevant targets |
| Q38612789 | Computational allosteric ligand binding site identification on Ras proteins. |
| Q33593739 | Computational insights for the discovery of non-ATP competitive inhibitors of MAP kinases |
| Q28543899 | Computational insights into the inhibitory mechanism of human AKT1 by an orally active inhibitor, MK-2206 |
| Q53397319 | Computational studies on the binding mechanism between triazolone inhibitors and Chk1 by molecular docking and molecular dynamics. |
| Q33882694 | Computer-aided de novo ligand design and docking/molecular dynamics study of vitamin D receptor agonists |
| Q33748641 | Computer-assisted combinatorial design of bicyclic thymidine analogs as inhibitors of Mycobacterium tuberculosis thymidine monophosphate kinase. |
| Q36840543 | Conformationally restricted dipeptide amides as potent and selective neuronal nitric oxide synthase inhibitors |
| Q38672355 | Construction and test of ligand decoy sets using MDock: community structure-activity resource benchmarks for binding mode prediction |
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| Q56979637 | Designing a ligand for pharmaceutical purposes |
| Q33419478 | Development of a novel virtual screening cascade protocol to identify potential trypanothione reductase inhibitors |
| Q37412416 | Development of quantitative structure-binding affinity relationship models based on novel geometrical chemical descriptors of the protein-ligand interfaces |
| Q42062076 | Development of the knowledge-based and empirical combined scoring algorithm (KECSA) to score protein-ligand interactions |
| Q40586309 | Differential inhibition of adenylyl cyclase isoforms and soluble guanylyl cyclase by purine and pyrimidine nucleotides. |
| Q33323614 | Differentiation of AmpC beta-lactamase binders vs. decoys using classification kNN QSAR modeling and application of the QSAR classifier to virtual screening |
| Q39079415 | Discovery of potential drugs for human-infecting H7N9 virus containing R294K mutation |
| Q28473633 | Discovery of selective inhibitors against EBNA1 via high throughput in silico virtual screening |
| Q82436515 | Discriminating of HMG-CoA reductase inhibitors and decoys using self-organizing maps |
| Q57757644 | Docking Studies in Target Proteins Involved in Antibacterial Action Mechanisms: Extending the Knowledge on Standard Antibiotics to Antimicrobial Mushroom Compounds |
| Q34364227 | Docking and scoring in virtual screening for drug discovery: methods and applications |
| Q41764612 | Docking of phosphonate and trehalose analog inhibitors into M. tuberculosis mycolyltransferase Ag85C: Comparison of the two scoring fitness functions GoldScore and ChemScore, in the GOLD software |
| Q34415230 | Docking studies on NSAID/COX-2 isozyme complexes using contact statistics analysis |
| Q37296002 | Docking, virtual high throughput screening and in silico fragment-based drug design |
| Q98578404 | Docking-based virtual screening of TβR1 inhibitors: evaluation of pose prediction and scoring functions |
| Q28475474 | Drug discovery using chemical systems biology: identification of the protein-ligand binding network to explain the side effects of CETP inhibitors |
| Q52722460 | Drug-like leads for steric discrimination between substrate and inhibitors of human acetylcholinesterase. |
| Q94356388 | DrugScore: profiling protein-ligand interactions using fingerprint simplicity paired with knowledge-based potential fields |
| Q31152113 | DrugScorePPI knowledge-based potentials used as scoring and objective function in protein-protein docking |
| Q33830749 | Effect of Binding Pose and Modeled Structures on SVMGen and GlideScore Enrichment of Chemical Libraries |
| Q57691292 | Effect of compatible and noncompatible osmolytes on the enzymatic activity and thermal stability of bovine liver catalase |
| Q28477294 | Elimination of endogenous toxin, creatinine from blood plasma depends on albumin conformation: site specific uremic toxicity & impaired drug binding |
| Q57492456 | Empirical Scoring Functions for Structure-Based Virtual Screening: Applications, Critical Aspects, and Challenges |
| Q30959752 | Enrichment assessment of multiple virtual screening strategies for Toll-like receptor 8 agonists based on a maximal unbiased benchmarking data set. |
| Q33373402 | Evaluation of an inverse molecular design algorithm in a model binding site |
| Q41815648 | Evaluation of different virtual screening programs for docking in a charged binding pocket |
| Q51515408 | Exponential repulsion improves structural predictability of molecular docking. |
| Q84074870 | FDA approved drugs complexed to their targets: evaluating pose prediction accuracy of docking protocols |
| Q34173497 | FReDoWS: a method to automate molecular docking simulations with explicit receptor flexibility and snapshots selection. |
| Q36477457 | Finding protein kinase hits using structural information |
| Q35101912 | Four-body atomic potential for modeling protein-ligand binding affinity: application to enzyme-inhibitor binding energy prediction |
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| Q42547441 | Further analysis and comparative study of intermolecular interactions using dimers from the S22 database |
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| Q47565870 | GalaxyDock BP2 score: a hybrid scoring function for accurate protein-ligand docking |
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| Q91763848 | Getting Docking into Shape Using Negative Image-Based Rescoring |
| Q42965250 | Ginger components as new leads for the design and development of novel multi-targeted anti-Alzheimer's drugs: a computational investigation |
| Q34981146 | Gli1/DNA interaction is a druggable target for Hedgehog-dependent tumors. |
| Q92726916 | Hidden bias in the DUD-E dataset leads to misleading performance of deep learning in structure-based virtual screening |
| Q28476233 | High-performance drug discovery: computational screening by combining docking and molecular dynamics simulations |
| Q51860628 | How sophisticated should a scoring function be to ensure successful docking, scoring and virtual screening? |
| Q35840893 | How well do the substrates KISS the enzyme? Molecular docking program selection for feruloyl esterases. |
| Q28478621 | Hydrogen bonding penalty upon ligand binding |
| Q58098901 | Identification and antitumor activity of a novel inhibitor of the NIMA-related kinase NEK6 |
| Q33368383 | Identification of BRAF inhibitors through in silico screening |
| Q28548260 | Identification of Novel Aldose Reductase Inhibitors from Spices: A Molecular Docking and Simulation Study |
| Q47109280 | Identification of Potent Chloride Intracellular Channel Protein 1 Inhibitors from Traditional Chinese Medicine through Structure-Based Virtual Screening and Molecular Dynamics Analysis |
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| Q39177512 | Improving scoring-docking-screening powers of protein-ligand scoring functions using random forest |
| Q28471679 | In silico elucidation of the molecular mechanism defining the adverse effect of selective estrogen receptor modulators |
| Q38370634 | In silico identification of potential drug compound against Peroxisome proliferator-activated receptor-gamma by virtual screening and toxicity studies for the treatment of Diabetic Nephropathy |
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| Q42610044 | In silico repurposing of antipsychotic drugs for Alzheimer's disease. |
| Q43288339 | In silico structure-based design of a novel class of potent and selective small peptide inhibitor of Mycobacterium tuberculosis Dihydrofolate reductase, a potential target for anti-TB drug discovery |
| Q35419556 | Inclusion of solvation and entropy in the knowledge-based scoring function for protein-ligand interactions |
| Q36242811 | Inhibition of bacterial virulence: drug-like molecules targeting the Salmonella enterica PhoP response regulator |
| Q58702166 | Inhibitory Activity and Docking Analysis of Antimalarial Agents from sp. toward Ferredoxin-NADP+ Reductase from Malaria Parasites |
| Q33452082 | Insight into ligand selectivity in HCV NS5B polymerase: molecular dynamics simulations, free energy decomposition and docking |
| Q51639697 | Integrated prediction of the effect of mutations on multiple protein characteristics. |
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| Q37053828 | Lessons learned in empirical scoring with smina from the CSAR 2011 benchmarking exercise |
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