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Comparison of Topological, Shape, and Docking Methods in Virtual Screening
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Efficacy and selectivity in flexible database docking
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Evaluation of library ranking efficacy in virtual screening
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Screening Drug-Like Compounds by Docking to Homology Models: A Systematic Study
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On Evaluating Molecular-Docking Methods for Pose Prediction and Enrichment Factors
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Evaluating Virtual Screening Methods: Good and Bad Metrics for the “Early Recognition” Problem
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Comments on the Article “On Evaluating Molecular-Docking Methods for Pose Prediction and Enrichment Factors”
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Chemical Similarity Using Physiochemical Property Descriptors
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Do Structurally Similar Molecules Have Similar Biological Activity?
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Multiple Active Site Corrections for Docking and Virtual Screening
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Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
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Virtual Screening Workflow Development Guided by the “Receiver Operating Characteristic” Curve Approach. Application to High-Throughput Docking on Metabotropic Glutamate Receptor Subtype 4
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Comparison of Automated Docking Programs as Virtual Screening Tools
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A Critical Assessment of Docking Programs and Scoring Functions
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Searching Techniques for Databases of Two- and Three-Dimensional Chemical Structures
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Comparison of Shape-Matching and Docking as Virtual Screening Tools
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Contribution of Conformer Focusing to the Uncertainty in Predicting Free Energies for Protein−Ligand Binding
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Benchmarking Sets for Molecular Docking
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SQ: A Program for Rapidly Producing Pharmacophorically Relevent Molecular Superpositions
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Virtual Screening for Kinase Targets
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Pharmacophore-Based Virtual Screening
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Distance geometry and molecular conformation
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Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Comparison of Topological, Shape, and Docking Methods in Virtual Screening.
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Discovery of novel phenoxazinone derivatives as DKK1/LRP6 interaction inhibitors: Synthesis, biological evaluation and structure–activity relationships
inferred← citeshttps://doi.org/10.1016/j.bmc.2026.118548openalex-snapshot
AI-aided virtual screening and biological evaluation for discovering new potential poly (ADP-ribose) polymerase-1 (PARP-1) inhibitors
inferred← citeshttps://doi.org/10.1016/j.bmcl.2009.04.031openalex-snapshot
Spiroimidazolidinone NPC1L1 inhibitors. 1: Discovery by 3D-similarity-based virtual screening
inferred← citeshttps://doi.org/10.1016/j.bmcl.2011.07.036openalex-snapshot
A fast virtual screening approach to identify structurally diverse inhibitors of trypanothione reductase
inferred← citeshttps://doi.org/10.1016/j.bmcl.2012.09.045openalex-snapshot
Discovery of new non-steroidal FXR ligands via a virtual screening workflow based on Phase shape and induced fit docking
inferred← citeshttps://doi.org/10.1016/j.bmcl.2013.02.006openalex-snapshot
Discovery of new potential hits of Plasmodium falciparum enoyl-ACP reductase through ligand- and structure-based drug design approaches
inferred← citeshttps://doi.org/10.1016/j.bmcl.2013.03.089openalex-snapshot
1,1-Difluoroethyl-substituted triazolothienopyrimidines as inhibitors of a human urea transport protein (UT-B): New analogs and binding model
inferred← citeshttps://doi.org/10.1016/j.bmcl.2015.08.040openalex-snapshot
Performance evaluation of structure based and ligand based virtual screening methods on ten selected anti-cancer targets
inferred← citeshttps://doi.org/10.1016/j.bmcl.2016.12.087openalex-snapshot
Shape-based virtual screening, synthesis and evaluation of novel pyrrolone derivatives as antiviral agents against HCV
inferred← citeshttps://doi.org/10.1016/j.bmcl.2017.03.098openalex-snapshot
Discovery of LRRK2 inhibitors by using an ensemble of virtual screening methods
inferred← citeshttps://doi.org/10.1016/j.bmcl.2020.127075openalex-snapshot
Discovery of 9-phenylacridinediones as highly selective butyrylcholinesterase inhibitors through structure-based virtual screening
inferred← citeshttps://doi.org/10.1016/j.bmcl.2021.128046openalex-snapshot
Discovery of a new series of PI3K-δ inhibitors from Virtual Screening
inferred← citeshttps://doi.org/10.1016/j.bpc.2010.01.011openalex-snapshot
Comparison of current docking tools for the simulation of inhibitor binding by the transmembrane domain of the sarco/endoplasmic reticulum calcium ATPase
inferred← citeshttps://doi.org/10.1016/j.carbpol.2013.09.077openalex-snapshot
Telmisartan complex augments solubility, dissolution and drug delivery in prostate cancer cells
inferred← citeshttps://doi.org/10.1016/j.carbpol.2013.12.047openalex-snapshot
Valsartan inclusion by methyl-β-cyclodextrin: Thermodynamics, molecular modelling, Tween 80 effect and evaluation
inferred← citeshttps://doi.org/10.1016/j.cbi.2022.109820openalex-snapshot
New bisphenol A and bisphenol S analogs: Evaluation of their hERα agonistic and antagonistic activities using the OECD 455 in-vitro assay and molecular modeling
inferred← citeshttps://doi.org/10.1016/j.chemosphere.2018.12.185openalex-snapshot
Evaluation of endocrine activities of ellagic acid and urolithins using reporter gene assays
inferred← citeshttps://doi.org/10.1016/j.clbc.2025.09.008openalex-snapshot
From Molecules to Medicine: Molecular Dynamics and Docking in Breast Cancer Therapeutics
inferred← citeshttps://doi.org/10.1016/j.comtox.2021.100162openalex-snapshot
ToxProfiler: Toxicity-target profiler based on chemical similarity
inferred← citeshttps://doi.org/10.1016/j.coph.2009.06.001openalex-snapshot
Hit finding: towards ‘smarter’ approaches
inferred← citeshttps://doi.org/10.1016/j.dib.2018.12.033openalex-snapshot
Data on biosynthesis of BPAF glucuronide, enzyme kinetics of BPAF glucuronidation, and molecular modeling
inferred← citeshttps://doi.org/10.1016/j.drudis.2007.08.017openalex-snapshot
Topography-biased compound library design: the shape of things to come?
inferred← citeshttps://doi.org/10.1016/j.drudis.2007.12.002openalex-snapshot
Towards improving compound selection in structure-based virtual screening
inferred← citeshttps://doi.org/10.1016/j.drudis.2012.06.011openalex-snapshot
Essential considerations for using protein–ligand structures in drug discovery
inferred← citeshttps://doi.org/10.1016/j.ejmech.2011.03.061openalex-snapshot
Combining molecular docking and QSAR studies for modelling the antigyrase activity of cyclothialidine derivatives
inferred← citeshttps://doi.org/10.1016/j.ejmech.2012.01.056openalex-snapshot
Identification of HIV-1 reverse transcriptase dual inhibitors by a combined shape-, 2D-fingerprint- and pharmacophore-based virtual screening approach
inferred← citeshttps://doi.org/10.1016/j.ejmech.2013.11.031openalex-snapshot
Design, synthesis and evaluation of second generation MurF inhibitors based on a cyanothiophene scaffold
inferred← citeshttps://doi.org/10.1016/j.ejmech.2014.07.109openalex-snapshot
Ferrocene-based guanidine derivatives: In vitro antimicrobial, DNA binding and docking supported urease inhibition studies
inferred← citeshttps://doi.org/10.1016/j.ejmech.2015.04.017openalex-snapshot
Prospective performance evaluation of selected common virtual screening tools. Case study: Cyclooxygenase (COX) 1 and 2
inferred← citeshttps://doi.org/10.1016/j.ejmech.2015.09.008openalex-snapshot
An integrated approach for discovery of highly potent and selective Mnk inhibitors: Screening, synthesis and SAR analysis
inferred← citeshttps://doi.org/10.1016/j.ejmech.2015.11.024openalex-snapshot
Synthesis and evaluation of gallocyanine dyes as potential agents for the treatment of Alzheimer's disease and related neurodegenerative tauopathies
inferred← citeshttps://doi.org/10.1016/j.ejmech.2016.07.072openalex-snapshot
Evaluation of selected 3D virtual screening tools for the prospective identification of peroxisome proliferator-activated receptor (PPAR) γ partial agonists
inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.06.071openalex-snapshot
Synthesis and biological evaluation of hybrid quinolone-based quaternary ammonium antibacterial agents
inferred← citeshttps://doi.org/10.1016/j.ejmech.2019.06.084openalex-snapshot
Identification and characterization of a novel chemotype for human TLR8 inhibitors
inferred← citeshttps://doi.org/10.1016/j.ejmech.2023.115373openalex-snapshot
Antibacterial and antibiofilm activity of permanently ionized quaternary ammonium fluoroquinolones
inferred← citeshttps://doi.org/10.1016/j.febslet.2015.03.003openalex-snapshot
Plasmodium falciparum CTP:phosphocholine cytidylyltransferase possesses two functional catalytic domains and is inhibited by a CDP‐choline analog selected from a virtual screening
inferred← citeshttps://doi.org/10.1016/j.jmgm.2009.01.001openalex-snapshot
Ultrafast shape recognition: Evaluating a new ligand-based virtual screening technology
inferred← citeshttps://doi.org/10.1016/j.jmgm.2009.01.003openalex-snapshot
A comparison of ligand based virtual screening methods and application to corticotropin releasing factor 1 receptor
inferred← citeshttps://doi.org/10.1016/j.jmgm.2010.03.007openalex-snapshot
Benchmarking docking and scoring protocol for the identification of potential acetylcholinesterase inhibitors
inferred← citeshttps://doi.org/10.1016/j.jmgm.2010.05.008openalex-snapshot
Analysis and comparison of 2D fingerprints: Insights into database screening performance using eight fingerprint methods
inferred← citeshttps://doi.org/10.1016/j.jmgm.2010.08.007openalex-snapshot
Complementing ultrafast shape recognition with an optical isomerism descriptor
inferred← citeshttps://doi.org/10.1016/j.jmgm.2013.07.001openalex-snapshot
Structure based design towards the identification of novel binding sites and inhibitors for the chikungunya virus envelope proteins
inferred← citeshttps://doi.org/10.1016/j.jmgm.2015.01.009openalex-snapshot
Comparing sixteen scoring functions for predicting biological activities of ligands for protein targets
inferred← citeshttps://doi.org/10.1016/j.jmgm.2015.10.012openalex-snapshot
Case-specific performance of MM-PBSA, MM-GBSA, and SIE in virtual screening
inferred← citeshttps://doi.org/10.1016/j.jtice.2021.10.012openalex-snapshot
Design, synthesis, bioanalytical, photophysical and chemo-phototherapeutic studies of heteroleptic Cu(II) complexes
inferred← citeshttps://doi.org/10.1016/j.msec.2017.03.157openalex-snapshot
Synthesis, structure elucidation and biological evaluation of triple bridged dinuclear copper(II) complexes as anticancer and antioxidant/anti-inflammatory agents
inferred← citeshttps://doi.org/10.1016/j.msec.2018.09.059openalex-snapshot
Mononuclear copper(II) complexes with 2-thiophene carboxylate and N-N donors; DNA interaction, antioxidant/anti-inflammatory and antitumor activity
inferred← citeshttps://doi.org/10.1016/j.rinphs.2011.07.002openalex-snapshot
Interaction of artesunate with β-cyclodextrin: Characterization, thermodynamic parameters, molecular modeling, effect of PEG on complexation and antimalarial activity
inferred← citeshttps://doi.org/10.1016/j.tet.2014.09.009openalex-snapshot
Synthesis of novel bridged dinitrogen heterocycles and their evaluation as potential fragments for the design of biologically active compounds
inferred← citeshttps://doi.org/10.1016/j.tips.2008.12.001openalex-snapshot
The importance of discerning shape in molecular pharmacology
inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.06.009openalex-snapshot
3D virtual screening of large combinatorial spaces
inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.07.007openalex-snapshot
Hierarchical virtual screening approaches in small molecule drug discovery
inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.08.005openalex-snapshot
Molecular fingerprint similarity search in virtual screening
inferred← citeshttps://doi.org/10.1016/j.ymeth.2014.10.019openalex-snapshot
Structure based virtual screening to discover putative drug candidates: Necessary considerations and successful case studies
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/10.1017/cbo9780511730412.009openalex-snapshot
Docking: a domesday report
inferred← citeshttps://doi.org/10.1017/cbo9780511730412.014openalex-snapshot
Computer-aided drug design: a practical guide to protein-structure-based modeling
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c00113openalex-snapshot
Augmenting Hit Identification by Virtual Screening Techniques in Small Molecule Drug Discovery
inferred← citeshttps://doi.org/10.1021/acs.jcim.0c01489openalex-snapshot
XGraphBoost: Extracting Graph Neural Network-Based Features for a Better Prediction of Molecular Properties
inferred← citeshttps://doi.org/10.1021/acs.jcim.2c00644openalex-snapshot
Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase Inhibitors
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c00072openalex-snapshot
Docking Score ML: Target-Specific Machine Learning Models Improving Docking-Based Virtual Screening in 155 Targets
inferred← citeshttps://doi.org/10.1021/acs.jcim.4c01445openalex-snapshot
3DSTarPred: A Web Server for Target Prediction of Bioactive Small Molecules Based on 3D Shape Similarity
inferred← citeshttps://doi.org/10.1021/acs.jcim.5b00338openalex-snapshot
Choosing the Optimal Rigid Receptor for Docking and Scoring in the CSAR 2013/2014 Experiment
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.5b00684openalex-snapshot
Knowledge-Based Methods To Train and Optimize Virtual Screening Ensembles
inferred← citeshttps://doi.org/10.1021/acs.jcim.5c00555openalex-snapshot
Hypershape Recognition: A General Framework for Moment-Based Molecular Similarity
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.6b00174openalex-snapshot
SwissSimilarity: A Web Tool for Low to Ultra High Throughput Ligand-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.6b00749openalex-snapshot
The Development of Target-Specific Pose Filter Ensembles To Boost Ligand Enrichment for Structure-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c00259openalex-snapshot
3DOpt: Benchmark for Automated Design of 3D Molecular Structures across the Periodic Table
inferred← citeshttps://doi.org/10.1021/acs.jcim.6c00942openalex-snapshot
The Last Mile Problem: A Critical Assessment of Physics-Based and AI Tools for Small Molecule Binding Prediction in Virtual Screening
inferred← citeshttps://doi.org/10.1021/acs.jcim.7b00255openalex-snapshot
Discovery and Evaluation of Anti-Fibrinolytic Plasmin Inhibitors Derived from 5-(4-Piperidyl)isoxazol-3-ol (4-PIOL)
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00020openalex-snapshot
BCL::MolAlign: Three-Dimensional Small Molecule Alignment for Pharmacophore Mapping
inferred← citeshttps://doi.org/10.1021/acs.jcim.9b00927openalex-snapshot
Combining Docking Pose Rank and Structure with Deep Learning Improves Protein–Ligand Binding Mode Prediction over a Baseline Docking Approach
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00503openalex-snapshot
Dissecting Molecular Principles of the Hsp90 Chaperone Regulation by Allosteric Modulators Using a Hierarchical Simulation Approach and Network Modeling of Allosteric Interactions: Conformational Selection Dictates the Diversity of Protein Responses and Ligand-Specific Functional Mechanisms
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.0c00385openalex-snapshot
Learning Molecular Representations for Medicinal Chemistry
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b00775openalex-snapshot
N-Phenyl-4,5-dibromopyrrolamides and N-Phenylindolamides as ATP Competitive DNA Gyrase B Inhibitors: Design, Synthesis, and Evaluation
inferred← citeshttps://doi.org/10.1021/acs.jmedchem.5b01875openalex-snapshot
A Real-World Perspective on Molecular Design
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c02439openalex-snapshot
Conformational Energy Benchmark for Longer n -Alkane Chains
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c06407openalex-snapshot
Performance of Localized-Orbital Coupled-Cluster Approaches for the Conformational Energies of Longer n-Alkane Chains
inferred← citeshttps://doi.org/10.1021/acs.molpharmaceut.7b00578openalex-snapshot
Comparison of Deep Learning With Multiple Machine Learning Methods and Metrics Using Diverse Drug Discovery Data Sets
inferred← citeshttps://doi.org/10.1021/acschemneuro.1c00430openalex-snapshot
Identification of a Chlorogenic Ester as a Monoamine Oxidase (MAO-B) Inhibitor by Integrating “Traditional and Machine Learning” Virtual Screening and In Vitro as well as In Vivo Validation: A Lead against Neurodegenerative Disorders?
inferred← citeshttps://doi.org/10.1021/acsmedchemlett.1c00715openalex-snapshot
Discovery by Virtual Screening of an Inhibitor of CDK5-Mediated PPARγ Phosphorylation
inferred← citeshttps://doi.org/10.1021/acsomega.8b00603openalex-snapshot
Discovery of Retinoic Acid-Related Orphan Receptor γt Inverse Agonists via Docking and Negative Image-Based Screening
inferred← citeshttps://doi.org/10.1021/acsomega.9b04162openalex-snapshot
graphDelta: MPNN Scoring Function for the Affinity Prediction of Protein–Ligand Complexes
inferred← citeshttps://doi.org/10.1021/bk-2016-1222.ch006openalex-snapshot
Molecular Similarity Approaches in Chemoinformatics: Early History and Literature Status
inferred← citeshttps://doi.org/10.1021/ci100062nopenalex-snapshot
Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments
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