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Virtual Screening Using Protein−Ligand Docking: Avoiding Artificial Enrichment
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/(sici)1096-987x(19971115)18:14<1812::aid-jcc10>3.0.co;2-hopenalex-snapshot
Automated flexible ligand docking method and its application for database search
inferredcites →https://doi.org/10.1002/(sici)1097-0134(19981115)33:3<367::aid-prot6>3.0.co;2-wopenalex-snapshot
Flexible docking using tabu search and an empirical estimate of binding affinity
inferredcites →https://doi.org/10.1002/1097-0134(20000901)40:4<623::aid-prot70>3.0.co;2-iopenalex-snapshot
Similarity-driven flexible ligand docking
inferredcites →https://doi.org/10.1002/prot.10232openalex-snapshot
A new test set for validating predictions of protein–ligand interaction
inferredcites →https://doi.org/10.1002/prot.10259openalex-snapshot
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inferredcites →https://doi.org/10.1002/prot.10270openalex-snapshot
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inferredcites →https://doi.org/10.1002/prot.10465openalex-snapshot
Improved protein–ligand docking using GOLD
inferredcites →https://doi.org/10.1006/jmbi.1996.0477openalex-snapshot
A Fast Flexible Docking Method using an Incremental Construction Algorithm
inferredcites →https://doi.org/10.1006/jmbi.1996.0897openalex-snapshot
Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen
inferredcites →https://doi.org/10.1006/jmbi.1999.3371openalex-snapshot
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inferredcites →https://doi.org/10.1016/0898-5529(90)90156-3openalex-snapshot
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inferredcites →https://doi.org/10.1016/s0169-409x(00)00129-0openalex-snapshot
Experimental and computational approaches to estimate solubility and permeability in drug discovery and development settings 1PII of original article: S0169-409X(96)00423-1. The article was originally published in Advanced Drug Delivery Reviews 23 (1997) 3–25. 1
inferredcites →https://doi.org/10.1016/s1056-8719(00)00107-6openalex-snapshot
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inferredcites →https://doi.org/10.1016/s1074-5521(00)80022-8openalex-snapshot
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inferredcites →https://doi.org/10.1021/jm0003992openalex-snapshot
Detailed Analysis of Scoring Functions for Virtual Screening
inferredcites →https://doi.org/10.1021/jm001044lopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jm010548wopenalex-snapshot
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inferredcites →https://doi.org/10.1021/jm990352kopenalex-snapshot
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inferredcites →https://doi.org/10.1023/a:1007996124545openalex-snapshot
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inferredcites →https://doi.org/10.1023/a:1008781006867openalex-snapshot
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inferredcites →https://doi.org/10.1023/a:1016357811882openalex-snapshot
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inferredcites →https://doi.org/10.1023/a:1016399411208openalex-snapshot
Flexible docking under pharmacophore type constraints
inferredcites →https://doi.org/10.1023/a:1020155510718openalex-snapshot
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inferredcites →https://doi.org/10.1023/a:1023844626572openalex-snapshot
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inferredcites →https://doi.org/10.1038/80319openalex-snapshot
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inferredcites →https://doi.org/10.1038/80323openalex-snapshot
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inferredcites →https://doi.org/10.1038/nrd706openalex-snapshot
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inferredcites →https://doi.org/10.1147/sj.402.0360openalex-snapshot
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What points at this work
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inferred← citeshttps://doi.org/10.1002/0471266949.bmc140openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9781118274408.ch7openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527619368.ch18openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527633326.ch15openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527633326.ch2openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527633326.ch3openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527633326.ch5openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527633326.ch6openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/9783527655984.ch01openalex-snapshot
Protein Structural Databases in Drug Discovery
inferred← citeshttps://doi.org/10.1002/aris.2009.1440430108openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cem.1240openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/cem.1367openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/chin.200430209openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/prot.20497openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/prot.20588openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/prot.21002openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/prot.21405openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/prot.21782openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/prot.22207openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qsar.200510120openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qsar.200610084openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/qua.25678openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/slct.202303307openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/slct.202501269openalex-snapshot
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inferred← citeshttps://doi.org/10.1002/wcms.1705openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/1-4020-4407-0_8openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/128_2011_182openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-1-0716-1787-8_13openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-1-4020-6466-1_12openalex-snapshot
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inferred← citeshttps://doi.org/10.1007/978-1-60761-931-4_9openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/bs.pmch.2021.01.004openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bbrc.2017.08.020openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2005.09.055openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2010.03.043openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2011.06.086openalex-snapshot
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inferred← citeshttps://doi.org/10.1016/j.bmc.2015.07.050openalex-snapshot
1,4-Disubstituted aromatic piperazines with high 5-HT2A/D2 selectivity: Quantitative structure-selectivity investigations, docking, synthesis and biological evaluation
inferred← citeshttps://doi.org/10.1016/j.bmc.2016.03.018openalex-snapshot
Inhibition of phospho-MurNAc-pentapeptide translocase (MraY) by nucleoside natural product antibiotics, bacteriophage ϕX174 lysis protein E, and cationic antibacterial peptides
inferred← citeshttps://doi.org/10.1016/j.bmc.2019.03.039openalex-snapshot
In silico study of M18 aspartyl amino peptidase (M18AAP) of Plasmodium vivax as an antimalarial drug target
inferred← citeshttps://doi.org/10.1016/j.bmcl.2005.11.038openalex-snapshot
In silico fragment-based discovery of DPP-IV S1 pocket binders
inferred← citeshttps://doi.org/10.1016/j.bmcl.2009.02.123openalex-snapshot
Discovery and structure-guided drug design of inhibitors of 11β-hydroxysteroid-dehydrogenase type I based on a spiro-carboxamide scaffold
inferred← citeshttps://doi.org/10.1016/j.bmcl.2009.03.140openalex-snapshot
Discovery and structure–activity relationships of pentanedioic acid diamides as potent inhibitors of 11β-hydroxysteroid dehydrogenase type I
inferred← citeshttps://doi.org/10.1016/j.bmcl.2009.04.138openalex-snapshot
Identification of a novel inhibitor of JAK2 tyrosine kinase by structure-based virtual screening
inferred← citeshttps://doi.org/10.1016/j.bmcl.2009.09.029openalex-snapshot
A dynamic target-based pharmacophoric model mapping the CD4 binding site on HIV-1 gp120 to identify new inhibitors of gp120–CD4 protein–protein interactions
inferred← citeshttps://doi.org/10.1016/j.bmcl.2012.07.070openalex-snapshot
Structure-based design of 7-azaindole-pyrrolidine amides as inhibitors of 11β-hydroxysteroid dehydrogenase type I
inferred← citeshttps://doi.org/10.1016/j.bmcl.2016.11.084openalex-snapshot
Recent advancements in the development of anti-tuberculosis drugs
inferred← citeshttps://doi.org/10.1016/j.cbi.2016.03.006openalex-snapshot
Discovery of new selective cytotoxic agents against Bcl-2 expressing cancer cells using ligand-based modeling
inferred← citeshttps://doi.org/10.1016/j.cbi.2016.05.023openalex-snapshot
Discovery of potent adenosine A2a antagonists as potential anti-Parkinson disease agents. Non-linear QSAR analyses integrated with pharmacophore modeling
inferred← citeshttps://doi.org/10.1016/j.cbi.2016.06.011openalex-snapshot
Multi-level structure-based pharmacophore modelling of caspase-3-non-peptide complexes: Extracting essential pharmacophore features and its application to virtual screening
inferred← citeshttps://doi.org/10.1016/j.chembiol.2010.12.020openalex-snapshot
Novel Ligands for a Purine Riboswitch Discovered by RNA-Ligand Docking
inferred← citeshttps://doi.org/10.1016/j.compbiolchem.2019.02.005openalex-snapshot
Discovery of potent IRAK-4 inhibitors as potential anti-inflammatory and anticancer agents using structure-based exploration of IRAK-4 pharmacophoric space coupled with QSAR analyses
inferred← citeshttps://doi.org/10.1016/j.ddtec.2004.08.004openalex-snapshot
Scoring functions for protein–ligand interactions: a critical perspective
inferred← citeshttps://doi.org/10.1016/j.drudis.2006.03.009openalex-snapshot
Consensus scoring for protein–ligand interactions
inferred← citeshttps://doi.org/10.1016/j.drudis.2006.05.012openalex-snapshot
Virtual ligand screening: strategies, perspectives and limitations
inferred← citeshttps://doi.org/10.1016/j.drudis.2009.03.013openalex-snapshot
Targeted scoring functions for virtual screening
inferred← citeshttps://doi.org/10.1016/j.ejmech.2007.08.017openalex-snapshot
In silico screening of HIV-1 non-nucleoside reverse transcriptase and protease inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2009.12.070openalex-snapshot
Discovery of new cholesteryl ester transfer protein inhibitors via ligand-based pharmacophore modeling and QSAR analysis followed by synthetic exploration
inferred← citeshttps://doi.org/10.1016/j.ejmech.2010.06.034openalex-snapshot
Discovery of novel CDK1 inhibitors by combining pharmacophore modeling, QSAR analysis and in silico screening followed by in vitro bioassay
inferred← citeshttps://doi.org/10.1016/j.ejmech.2011.03.040openalex-snapshot
Discovery of new nanomolar peroxisome proliferator-activated receptor γ activators via elaborate ligand-based modeling
inferred← citeshttps://doi.org/10.1016/j.ejmech.2011.05.031openalex-snapshot
Combined SVM-based and docking-based virtual screening for retrieving novel inhibitors of c-Met
inferred← citeshttps://doi.org/10.1016/j.ejmech.2012.08.004openalex-snapshot
Ligand-based designing, in silico screening, and biological evaluation of new potent fructose-1,6-bisphosphatase (FBPase) inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.07.056openalex-snapshot
Discovery of nanomolar phosphoinositide 3-kinase gamma (PI3Kγ) inhibitors using ligand-based modeling and virtual screening followed by in vitro analysis
inferred← citeshttps://doi.org/10.1016/j.ejmech.2016.01.034openalex-snapshot
Ligand-based modeling of diverse aryalkylamines yields new potent P-glycoprotein inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2018.10.063openalex-snapshot
Non-chelating p-phenylidene-linked bis-imidazoline analogs of known influenza virus endonuclease inhibitors: Synthesis and anti-influenza activity
inferred← citeshttps://doi.org/10.1016/j.ejpb.2024.114267openalex-snapshot
Exploring the potential of P-glycoprotein inhibitors in the targeted delivery of anti-cancer drugs: A comprehensive review
inferred← citeshttps://doi.org/10.1016/j.ejps.2020.105510openalex-snapshot
Biological evaluation and molecular modeling of peptidomimetic compounds as inhibitors for O-GlcNAc transferase (OGT)
inferred← citeshttps://doi.org/10.1016/j.jmb.2006.01.034openalex-snapshot
Probing Molecular Docking in a Charged Model Binding Site
inferred← citeshttps://doi.org/10.1016/j.jmgm.2007.02.002openalex-snapshot
Combining docking, scoring and molecular field analyses to probe influenza neuraminidase–ligand interactions
inferred← citeshttps://doi.org/10.1016/j.jmgm.2008.07.004openalex-snapshot
Towards more accurate pharmacophore modeling: Multicomplex-based comprehensive pharmacophore map and most-frequent-feature pharmacophore model of CDK2
inferred← citeshttps://doi.org/10.1016/j.jmgm.2009.09.005openalex-snapshot
Pharmacophore and QSAR modeling of estrogen receptor β ligands and subsequent validation and in silico search for new hits
inferred← citeshttps://doi.org/10.1016/j.jmgm.2009.12.001openalex-snapshot
Deciphering ligand dependent degree of binding site closure and its implication in inhibitor design: A modeling study on human adenosine kinase
inferred← citeshttps://doi.org/10.1016/j.jmgm.2010.08.003openalex-snapshot
Development of accurate binding affinity predictions of novel renin inhibitors through molecular docking studies
inferred← citeshttps://doi.org/10.1016/j.jmgm.2011.02.001openalex-snapshot
Discovery of new renin inhibitory leads via sequential pharmacophore modeling, QSAR analysis, in silico screening and in vitro evaluation
inferred← citeshttps://doi.org/10.1016/j.jmgm.2011.09.002openalex-snapshot
Combinatorial support vector machines approach for virtual screening of selective multi-target serotonin reuptake inhibitors from large compound libraries
inferred← citeshttps://doi.org/10.1016/j.jmgm.2012.04.001openalex-snapshot
Extensive ligand-based modeling and in silico screening reveal nanomolar inducible nitric oxide synthase (iNOS) inhibitors
inferred← citeshttps://doi.org/10.1016/j.jmgm.2013.02.009openalex-snapshot
Pharmacophore modeling, homology modeling, and in silico screening reveal mammalian target of rapamycin inhibitory activities for sotalol, glyburide, metipranolol, sulfamethizole, glipizide, and pioglitazone
inferred← citeshttps://doi.org/10.1016/j.jmgm.2013.03.003openalex-snapshot
Elaborate ligand-based modeling reveal new migration inhibitory factor inhibitors
inferred← citeshttps://doi.org/10.1016/j.jmgm.2014.12.003openalex-snapshot
Ligand-based modeling followed by in vitro bioassay yielded new potent glucokinase activators
inferred← citeshttps://doi.org/10.1016/j.jmgm.2016.03.017openalex-snapshot
Fragment oriented molecular shapes
inferred← citeshttps://doi.org/10.1016/j.jmgm.2017.07.005openalex-snapshot
Identification of Mycobacterium tuberculosis enoyl-acyl carrier protein reductase inhibitors: A combined in-silico and in-vitro analysis
inferred← citeshttps://doi.org/10.1016/j.jmgm.2017.12.002openalex-snapshot
PLHINT: A knowledge-driven computational approach based on the intermolecular H bond interactions at the protein-ligand interface from docking solutions
inferred← citeshttps://doi.org/10.1016/j.jmgm.2017.12.017openalex-snapshot
Assessing GPCR homology models constructed from templates of various transmembrane sequence identities: Binding mode prediction and docking enrichment
inferred← citeshttps://doi.org/10.1016/j.jmgm.2018.01.004openalex-snapshot
Ligand-based computer aided drug design reveals new tropomycin receptor kinase a (TrkA) inhibitors
inferred← citeshttps://doi.org/10.1016/j.jmgm.2019.01.011openalex-snapshot
Discovery of novel Flt3 inhibitory chemotypes through extensive ligand-based and new structure-based pharmacophore modelling methods
inferred← citeshttps://doi.org/10.1016/j.jmgm.2020.107615openalex-snapshot
Pharmacophore modeling of JAK1: A target infested with activity-cliffs
inferred← citeshttps://doi.org/10.1016/j.jmgm.2021.108022openalex-snapshot
QSAR-guided pharmacophoric modeling reveals important structural requirements for Polo kinase 1 (Plk1) inhibitors
inferred← citeshttps://doi.org/10.1016/j.jphs.2025.06.003openalex-snapshot
Down-regulation of TNF-α/RIPK/Caspase-8 axis by combined infliximab and umbelliferone prevents unilateral ureter ligation-induced interstitial renal fibrosis
inferred← citeshttps://doi.org/10.1016/j.jtbi.2018.10.045openalex-snapshot
In silico analysis of plasmodium falciparum CDPK5 protein through molecular modeling, docking and dynamics
inferred← citeshttps://doi.org/10.1016/j.lddd.2025.100021openalex-snapshot
A comprehensive in-silico approach (pharmacophoric QSAR and docking-based comparative intermolecular analysis) led to identifying new PIM2 kinase inhibitors for treating resistant lymphomas
inferred← citeshttps://doi.org/10.1016/j.molliq.2020.112939openalex-snapshot
Relational dynamics obtained through simulation studies of thioredoxin reductase: From a multi-drug resistant Entamoeba histolytica
inferred← citeshttps://doi.org/10.1016/j.sbi.2018.01.006openalex-snapshot
Statistical and machine learning approaches to predicting protein–ligand interactions
inferred← citeshttps://doi.org/10.1016/j.theochem.2005.02.083openalex-snapshot
Functional virtual screening of estrogen receptor α modulators by FlexX-Pharm
inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.08.001openalex-snapshot
Virtual screening: An in silico tool for interlacing the chemical universe with the proteome
inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.11.015openalex-snapshot
Benchmarking methods and data sets for ligand enrichment assessment in virtual screening
inferred← citeshttps://doi.org/10.1016/s1574-1400(06)02009-3openalex-snapshot
Chapter 9 Molecular Similarity: Advances in Methods, Applications and Validations in Virtual Screening and QSAR
inferred← citeshttps://doi.org/10.1016/s1574-1400(06)02016-0openalex-snapshot
Chapter 16 Recent Evaluations of High Throughput Docking Methods for Pharmaceutical Lead Finding – Consensus and Caveats
inferred← citeshttps://doi.org/10.1021/acs.biochem.5b00406openalex-snapshot
Sulfotransferase 1A1 Substrate Selectivity: A Molecular Clamp Mechanism
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00155openalex-snapshot
LIT-PCBA: An Unbiased Data Set for Machine Learning and Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00276openalex-snapshot
Metadynamics as a Postprocessing Method for Virtual Screening with Application to the Pseudokinase Domain of JAK2
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00556openalex-snapshot
Assessment of the Fragment Docking Program SEED
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00598openalex-snapshot
Property-Unmatched Decoys in Docking Benchmarks
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c01061openalex-snapshot
Modeling the Structure–Activity Relationship of Arbidol Derivatives and Other SARS-CoV-2 Fusion Inhibitors Targeting the S2 Segment of the Spike Protein
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00090openalex-snapshot
Benchmarking Data Sets for the Evaluation of Virtual Ligand Screening Methods: Review and Perspectives
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00475openalex-snapshot
pROC-Chemotype Plots Enhance the Interpretability of Benchmarking Results in Structure-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00523openalex-snapshot
CSAR 2014: A Benchmark Exercise Using Unpublished Data from Pharma
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c01276openalex-snapshot
Retrospective Benchmarking and Novel Shape-Pharmacophore Based Implementation of the MORLD Method for the Autonomous Optimization of 3-Aroyl-1,4-diarylpyrroles (ARDAP)
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00450openalex-snapshot
Discovering Novel and Diverse Iron-Chelators in Silico
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00153openalex-snapshot
Machine Learning Consensus Scoring Improves Performance Across Targets in Structure-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00397openalex-snapshot
ATPbind: Accurate Protein–ATP Binding Site Prediction by Combining Sequence-Profiling and Structure-Based Comparisons
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00403openalex-snapshot
Most Ligand-Based Classification Benchmarks Reward Memorization Rather than Generalization
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00185openalex-snapshot
Virtual Screening Against Carbohydrate-Binding Proteins: Evaluation and Application to Bacterial Burkholderia ambifaria Lectin
inferred← citeshttps://doi.org/10.1021/acs.jcim.8b00712openalex-snapshot
In Need of Bias Control: Evaluating Chemical Data for Machine Learning in Structure-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00415openalex-snapshot
The Effect of Debiasing Protein–Ligand Binding Data on Generalization
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00689openalex-snapshot
Development of New Methods Needs Proper Evaluation—Benchmarking Sets for Machine Learning Experiments for Class A GPCRs
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.6b00716openalex-snapshot
Protein–Ligand Informatics Force Field (PLIff): Toward a Fully Knowledge Driven “Force Field” for Biomolecular Interactions
inferred← citeshttps://doi.org/10.1021/acsomega.0c00205openalex-snapshot
Homology Modeling of Human Uridine-5′-diphosphate-glucuronosyltransferase 1A6 Reveals Insights into Factors Influencing Substrate and Cosubstrate Binding
inferred← citeshttps://doi.org/10.1021/bi301492jopenalex-snapshot
The Gate That Governs Sulfotransferase Selectivity
inferred← citeshttps://doi.org/10.1021/ci049615wopenalex-snapshot
Analysis of Data Fusion Methods in Virtual Screening: Theoretical Model
inferred← citeshttps://doi.org/10.1021/ci0497861openalex-snapshot
Application of Machine Learning To Improve the Results of High-Throughput Docking Against the HIV-1 Protease
inferred← citeshttps://doi.org/10.1021/ci0500177openalex-snapshot
A Discussion of Measures of Enrichment in Virtual Screening: Comparing the Information Content of Descriptors with Increasing Levels of Sophistication
inferred← citeshttps://doi.org/10.1021/ci050034wopenalex-snapshot
Consensus Scoring Criteria for Improving Enrichment in Virtual Screening
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