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How Does Consensus Scoring Work for Virtual Library Screening? An Idealized Computer Experiment
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Automated docking using a Lamarckian genetic algorithm and an empirical binding free energy function
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A Fast Flexible Docking Method using an Incremental Construction Algorithm
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Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen
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Knowledge-based scoring function to predict protein-ligand interactions
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An Introduction to Mathematical Statistics
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A geometric approach to macromolecule-ligand interactions
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Virtual screening—an overview
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Detailed Analysis of Scoring Functions for Virtual Screening
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Protein-Based Virtual Screening of Chemical Databases. 1. Evaluation of Different Docking/Scoring Combinations
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Consensus Scoring: A Method for Obtaining Improved Hit Rates from Docking Databases of Three-Dimensional Structures into Proteins
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Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes
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Drug Discovery: A Historical Perspective
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Target-Oriented and Diversity-Oriented Organic Synthesis in Drug Discovery
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Similarity Search Profiling Reveals Effects of Fingerprint Scaling in Virtual Screening
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Comparison of Consensus Scoring Strategies for Evaluating Computational Models of Protein−Ligand Complexes
inferred← citeshttps://doi.org/10.1021/ci050296yopenalex-snapshot
The Use of Consensus Scoring in Ligand-Based Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci0600758openalex-snapshot
GFscore: A General Nonlinear Consensus Scoring Function for High-Throughput Docking
inferred← citeshttps://doi.org/10.1021/ci100400kopenalex-snapshot
Virtual Screening for Ligands of the Insect Molting Hormone Receptor
inferred← citeshttps://doi.org/10.1021/ci200191mopenalex-snapshot
Solvent Interaction Energy Calculations on Molecular Dynamics Trajectories: Increasing the Efficiency Using Systematic Frame Selection
inferred← citeshttps://doi.org/10.1021/ci200269qopenalex-snapshot
CSAR Benchmark Exercise of 2010: Combined Evaluation Across All Submitted Scoring Functions
inferred← citeshttps://doi.org/10.1021/ci2004835openalex-snapshot
Virtual Screening Data Fusion Using Both Structure- and Ligand-Based Methods
inferred← citeshttps://doi.org/10.1021/ci3002638openalex-snapshot
Integrating Ligand-Based and Protein-Centric Virtual Screening of Kinase Inhibitors Using Ensembles of Multiple Protein Kinase Genes and Conformations
inferred← citeshttps://doi.org/10.1021/ci300463gopenalex-snapshot
Boosting Virtual Screening Enrichments with Data Fusion: Coalescing Hits from Two-Dimensional Fingerprints, Shape, and Docking
inferred← citeshttps://doi.org/10.1021/ci5003872openalex-snapshot
Application of the 4D Fingerprint Method with a Robust Scoring Function for Scaffold-Hopping and Drug Repurposing Strategies
inferred← citeshttps://doi.org/10.1021/ci5005898openalex-snapshot
Large-Scale Mining for Similar Protein Binding Pockets: With RAPMAD Retrieval on the Fly Becomes Real
inferred← citeshttps://doi.org/10.1021/ci500691popenalex-snapshot
Pharmacophore Modeling Using Site-Identification by Ligand Competitive Saturation (SILCS) with Multiple Probe Molecules
inferred← citeshttps://doi.org/10.1021/ci6004959openalex-snapshot
Trends and Plot Methods in MLR Studies
inferred← citeshttps://doi.org/10.1021/ci6004965openalex-snapshot
Alternative to Consensus ScoringA New Approach Toward the Qualitative Combination of Docking Algorithms
inferred← citeshttps://doi.org/10.1021/ci700224eopenalex-snapshot
Distance Dependent Scoring Function for Describing Protein−Ligand Intermolecular Interactions
inferred← citeshttps://doi.org/10.1021/ci7002472openalex-snapshot
Consensus Adaptation of Fields for Molecular Comparison (AFMoC) Models Incorporate Ligand and Receptor Conformational Variability into Tailor-made Scoring Functions
inferred← citeshttps://doi.org/10.1021/ci7003626openalex-snapshot
Maximum Common Binding Modes (MCBM): Consensus Docking Scoring Using Multiple Ligand Information and Interaction Fingerprints
inferred← citeshttps://doi.org/10.1021/ci700415gopenalex-snapshot
Comparison of Ligand-Based and Receptor-Based Virtual Screening of HIV Entry Inhibitors for the CXCR4 and CCR5 Receptors Using 3D Ligand Shape Matching and Ligand−Receptor Docking
inferred← citeshttps://doi.org/10.1021/ci8001167openalex-snapshot
MedusaScore: An Accurate Force Field-Based Scoring Function for Virtual Drug Screening
inferred← citeshttps://doi.org/10.1021/ci800249sopenalex-snapshot
How Similar Are Similarity Searching Methods? A Principal Component Analysis of Molecular Descriptor Space
inferred← citeshttps://doi.org/10.1021/ci800335jopenalex-snapshot
SeleX-CS: A New Consensus Scoring Algorithm for Hit Discovery and Lead Optimization
inferred← citeshttps://doi.org/10.1021/ci8004226openalex-snapshot
How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information
inferred← citeshttps://doi.org/10.1021/ci800468qopenalex-snapshot
Discovery of Novel HIV Entry Inhibitors for the CXCR4 Receptor by Prospective Virtual Screening
inferred← citeshttps://doi.org/10.1021/ci9000053openalex-snapshot
Comparative Assessment of Scoring Functions on a Diverse Test Set
inferred← citeshttps://doi.org/10.1021/ci900164fopenalex-snapshot
Testing Assumptions and Hypotheses for Rescoring Success in Protein−Ligand Docking
inferred← citeshttps://doi.org/10.1021/ct100102qopenalex-snapshot
Limits of Free Energy Computation for Protein−Ligand Interactions
inferred← citeshttps://doi.org/10.1021/ct100563bopenalex-snapshot
Formal Estimation of Errors in Computed Absolute Interaction Energies of Protein−Ligand Complexes
inferred← citeshttps://doi.org/10.1021/ct4004228openalex-snapshot
One Size Does Not Fit All: The Limits of Structure-Based Models in Drug Discovery
inferred← citeshttps://doi.org/10.1021/jm0203783openalex-snapshot
Comparative Evaluation of 11 Scoring Functions for Molecular Docking
inferred← citeshttps://doi.org/10.1021/jm020513bopenalex-snapshot
Calculation of the Binding Affinity of β-Secretase Inhibitors Using the Linear Interaction Energy Method
inferred← citeshttps://doi.org/10.1021/jm020808popenalex-snapshot
DrugScore Meets CoMFA: Adaptation of Fields for Molecular Comparison (AFMoC) or How to Tailor Knowledge-Based Pair-Potentials to a Particular Protein
inferred← citeshttps://doi.org/10.1021/jm0302997openalex-snapshot
Evaluation of Docking Performance: Comparative Data on Docking Algorithms
inferred← citeshttps://doi.org/10.1021/jm030363kopenalex-snapshot
Finding More Needles in the Haystack: A Simple and Efficient Method for Improving High-Throughput Docking Results
inferred← citeshttps://doi.org/10.1021/jm030650oopenalex-snapshot
Validation of Automated Docking Programs for Docking and Database Screening against RNA Drug Targets
inferred← citeshttps://doi.org/10.1021/jm0491501openalex-snapshot
AFMoC Enhances Predictivity of 3D QSAR: A Case Study with DOXP-reductoisomerase
inferred← citeshttps://doi.org/10.1021/jm049504oopenalex-snapshot
Virtual Screening of Human 5-Aminoimidazole-4-carboxamide Ribonucleotide Transformylase against the NCI Diversity Set by Use of AutoDock to Identify Novel Nonfolate Inhibitors
inferred← citeshttps://doi.org/10.1021/jm049798dopenalex-snapshot
Comparison of Automated Docking Programs as Virtual Screening Tools
inferred← citeshttps://doi.org/10.1021/jm049970dopenalex-snapshot
Combination of a Naive Bayes Classifier with Consensus Scoring Improves Enrichment of High-Throughput Docking Results
inferred← citeshttps://doi.org/10.1021/jm0582165openalex-snapshot
Searching Techniques for Databases of Two- and Three-Dimensional Chemical Structures
inferred← citeshttps://doi.org/10.1021/jm5015428openalex-snapshot
A Binding Mode Hypothesis of Tiagabine Confirms Liothyronine Effect on γ-Aminobutyric Acid Transporter 1 (GAT1)
inferred← citeshttps://doi.org/10.1021/jm801306gopenalex-snapshot
Development of a Novel Virtual Screening Cascade Protocol to Identify Potential Trypanothione Reductase Inhibitors
inferred← citeshttps://doi.org/10.1021/ml4002634openalex-snapshot
Computer-Aided Drug Design: Using Numbers to Your Advantage
inferred← citeshttps://doi.org/10.1023/a:1016357811882openalex-snapshot
Further development and validation of empirical scoring functions for structure-based binding affinity prediction
inferred← citeshttps://doi.org/10.1038/mtna.2016.84openalex-snapshot
In Silico Aptamer Docking Studies: From a Retrospective Validation to a Prospective Case Study'TIM3 Aptamers Binding
inferred← citeshttps://doi.org/10.1038/s41598-017-15502-6openalex-snapshot
Targeting SxIP-EB1 interaction: An integrated approach to the discovery of small molecule modulators of dynamic binding sites
inferred← citeshttps://doi.org/10.1038/s41598-019-41594-3openalex-snapshot
Exponential consensus ranking improves the outcome in docking and receptor ensemble docking
inferred← citeshttps://doi.org/10.1038/s41598-022-08359-xopenalex-snapshot
Virtual screening, optimization and molecular dynamics analyses highlighting a pyrrolo[1,2-a]quinazoline derivative as a potential inhibitor of DNA gyrase B of Mycobacterium tuberculosis
inferred← citeshttps://doi.org/10.1038/s41598-025-97242-6openalex-snapshot
Discovery of novel HBV core protein inhibitors by high throughput virtual screening
inferred← citeshttps://doi.org/10.1038/srep40053openalex-snapshot
Prediction of N-Methyl-D-Aspartate Receptor GluN1-Ligand Binding Affinity by a Novel SVM-Pose/SVM-Score Combinatorial Ensemble Docking Scheme
inferred← citeshttps://doi.org/10.1039/b409813gopenalex-snapshot
Molecular similarity: a key technique in molecular informatics
inferred← citeshttps://doi.org/10.1039/c0cp00151aopenalex-snapshot
Scoring functions and their evaluation methods for protein–ligand docking: recent advances and future directions
inferred← citeshttps://doi.org/10.1039/c3md00320eopenalex-snapshot
The development of thieno[2,3-b]pyridine analogues as anticancer agents applying in silico methods
inferred← citeshttps://doi.org/10.1039/c4md00420eopenalex-snapshot
Virtual screening for novel Atg5–Atg16 complex inhibitors for autophagy modulation
inferred← citeshttps://doi.org/10.1039/c5cc09499bopenalex-snapshot
The SQM/COSMO filter: reliable native pose identification based on the quantum-mechanical description of protein–ligand interactions and implicit COSMO solvation
inferred← citeshttps://doi.org/10.1039/c9cp06303jopenalex-snapshot
Combined strategies in structure-based virtual screening
inferred← citeshttps://doi.org/10.1039/d0md00282hopenalex-snapshot
Identification of LASSBio-1945 as an inhibitor of SARS-CoV-2 main protease (M PRO ) through in silico screening supported by molecular docking and a fragment-based pharmacophore model
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