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Consensus Scoring with Feature Selection for Structure-Based Virtual Screening
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Effect of ligand volume correction on PMF scoring
inferredcites →https://doi.org/10.1002/jcc.20141openalex-snapshot
Evaluation of library ranking efficacy in virtual screening
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Comparative evaluation of eight docking tools for docking and virtual screening accuracy
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A Fast Flexible Docking Method using an Incremental Construction Algorithm
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Knowledge-based scoring function to predict protein-ligand interactions
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The Elements of Statistical Learning
inferredcites →https://doi.org/10.1016/s1093-3263(01)00125-5openalex-snapshot
Consensus scoring for ligand/protein interactions
inferredcites →https://doi.org/10.1016/s1367-5931(02)00339-3openalex-snapshot
Lead discovery using molecular docking
inferredcites →https://doi.org/10.1021/ci034289qopenalex-snapshot
Virtual Screening Using Protein−Ligand Docking: Avoiding Artificial Enrichment
inferredcites →https://doi.org/10.1021/ci049970mopenalex-snapshot
Assessment of Docking Poses: Interactions-Based Accuracy Classification (IBAC) versus Crystal Structure Deviations
inferredcites →https://doi.org/10.1021/ci0600758openalex-snapshot
GFscore: A General Nonlinear Consensus Scoring Function for High-Throughput Docking
inferredcites →https://doi.org/10.1021/ja960751uopenalex-snapshot
SMoG: de Novo Design Method Based on Simple, Fast, and Accurate Free Energy Estimates. 1. Methodology and Supporting Evidence
inferredcites →https://doi.org/10.1021/jm0003992openalex-snapshot
Detailed Analysis of Scoring Functions for Virtual Screening
inferredcites →https://doi.org/10.1021/jm001044lopenalex-snapshot
Protein-Based Virtual Screening of Chemical Databases. 1. Evaluation of Different Docking/Scoring Combinations
inferredcites →https://doi.org/10.1021/jm010548wopenalex-snapshot
Molecular Docking and High-Throughput Screening for Novel Inhibitors of Protein Tyrosine Phosphatase-1B
inferredcites →https://doi.org/10.1021/jm030896topenalex-snapshot
Improving Structure-Based Virtual Screening by Multivariate Analysis of Scoring Data
inferredcites →https://doi.org/10.1021/jm050362nopenalex-snapshot
A Critical Assessment of Docking Programs and Scoring Functions
inferredcites →https://doi.org/10.1021/jm990352kopenalex-snapshot
Consensus Scoring: A Method for Obtaining Improved Hit Rates from Docking Databases of Three-Dimensional Structures into Proteins
inferredcites →https://doi.org/10.1023/a:1007996124545openalex-snapshot
Empirical scoring functions: I. The development of a fast empirical scoring function to estimate the binding affinity of ligands in receptor complexes
inferredcites →https://doi.org/10.1023/a:1008729005958openalex-snapshot
A knowledge-based scoring function for protein-ligand interactions: Probing the reference state
inferredcites →https://doi.org/10.1038/nature03197openalex-snapshot
Virtual screening of chemical libraries
inferredcites →https://doi.org/10.1073/pnas.181147798openalex-snapshot
Protein docking along smooth association pathways
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
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Molecular Modeling in Nucleic Acid‐Targeted Drug Design
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Prospects of Modulating Protein–Protein Interactions
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VoteDock: Consensus docking method for prediction of protein–ligand interactions
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Can we trust docking results? Evaluation of seven commonly used programs on PDBbind database
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Integration of Ligand‐ and Target‐Based Virtual Screening for the Discovery of Cruzain Inhibitors
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Automated site preparation in physics‐based rescoring of receptor ligand complexes
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Are predefined decoy sets of ligand poses able to quantify scoring function accuracy?
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In silico development of quorum sensing inhibitors
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Structure-Based Virtual Screening: Theory, Challenges and Guidelines
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Combinatorial chemistry in the agrosciences
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Druggable pockets and binding site centric chemical space: a paradigm shift in drug discovery
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Analysis and comparison of 2D fingerprints: Insights into database screening performance using eight fingerprint methods
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Comparing sixteen scoring functions for predicting biological activities of ligands for protein targets
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Discovery of New SIRT2 Inhibitors by Utilizing a Consensus Docking/Scoring Strategy and Structure–Activity Relationship Analysis
inferred← citeshttps://doi.org/10.1021/ci100221gopenalex-snapshot
FLAP: GRID Molecular Interaction Fields in Virtual Screening. Validation using the DUD Data Set
inferred← citeshttps://doi.org/10.1021/ci2002268openalex-snapshot
PLS-DA - Docking Optimized Combined Energetic Terms (PLSDA-DOCET) Protocol: A Brief Evaluation
inferred← citeshttps://doi.org/10.1021/ci2002507openalex-snapshot
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
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/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/ci400040dopenalex-snapshot
Docking Challenge: Protein Sampling and Molecular Docking Performance
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/10.1039/c2cs35357aopenalex-snapshot
Drug repositioning by structure-based virtual screening
inferred← citeshttps://doi.org/10.1093/nar/gkw335openalex-snapshot
systemsDock: a web server for network pharmacology-based prediction and analysis
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Rational drug discovery: Ellagic acid as a potent dual‐target inhibitor against hepatitis C virus genotype 3 (HCV G3) NS3 enzymes
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Computational Methods in Drug Discovery
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POSE SCALING: GEOMETRICAL ASSESSMENT OF LIGAND BINDING POSES
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A knowledge-guided strategy for improving the accuracy of scoring functions in binding affinity prediction
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Enhance the performance of current scoring functions with the aid of 3D protein-ligand interaction fingerprints
inferred← citeshttps://doi.org/10.1186/s13321-016-0112-zopenalex-snapshot
vSDC: a method to improve early recognition in virtual screening when limited experimental resources are available
inferred← citeshttps://doi.org/10.1273/cbij.10.85openalex-snapshot
Universal Optimizations of Scoring Functions for Virtual Screening
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Combining Machine Learning Systems and Multiple Docking Simulation Packages to Improve Docking Prediction Reliability for Network Pharmacology
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Structural ensemble in computational drug screening
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Determination of in silico rules for predicting small molecule binding behavior to nucleic acids in vitro.
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Improving the Virtual Screening Ability of Target-Specific Scoring Functions Using Deep Learning Methods
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Computational methods in drug discovery
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