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Improvement of Virtual Screening Results by Docking Data Feature Analysis

https://doi.org/10.1021/ci500028u
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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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AutoDock Vina: Improving the speed and accuracy of docking with a new scoring function, efficient optimization, and multithreading
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Blind docking of pharmaceutically relevant compounds using RosettaLigand
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ROSETTALIGAND: Protein–small molecule docking with full side‐chain flexibility
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A statistical rescoring scheme for protein–ligand docking: Consideration of entropic effect
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Rosetta Ligand Docking with Flexible XML Protocols
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Rank-Score Characteristics (RSC) Function and Cognitive Diversity
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What do we know and when do we know it?
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Docking and scoring with ICM: the benchmarking results and strategies for improvement
inferredcites →https://doi.org/10.1016/j.ddtec.2013.02.002openalex-snapshot
Combination of ligand- and structure-based methods in virtual screening
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Consensus scoring for protein–ligand interactions
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Drug discovery in pharmaceutical industry: productivity challenges and trends
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The holistic integration of virtual screening in drug discovery
inferredcites →https://doi.org/10.1016/j.jmb.2008.11.010openalex-snapshot
RosettaLigand Docking with Full Ligand and Receptor Flexibility
inferredcites →https://doi.org/10.1016/s1093-3263(01)00125-5openalex-snapshot
Consensus scoring for ligand/protein interactions
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Logistic regression and artificial neural network classification models: a methodology review
inferredcites →https://doi.org/10.1021/ci050034wopenalex-snapshot
Consensus Scoring Criteria for Improving Enrichment in Virtual Screening
inferredcites →https://doi.org/10.1021/ci100031xopenalex-snapshot
Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database
inferredcites →https://doi.org/10.1021/ci100244vopenalex-snapshot
NNScore: A Neural-Network-Based Scoring Function for the Characterization of Protein−Ligand Complexes
inferredcites →https://doi.org/10.1021/ci1002763openalex-snapshot
Improving VEGFR-2 Docking-Based Screening by Pharmacophore Postfiltering and Similarity Search Postprocessing
inferredcites →https://doi.org/10.1021/ci200175hopenalex-snapshot
Normalizing Molecular Docking Rankings using Virtually Generated Decoys
inferredcites →https://doi.org/10.1021/ci2003889openalex-snapshot
NNScore 2.0: A Neural-Network Receptor–Ligand Scoring Function
inferredcites →https://doi.org/10.1021/ci200528dopenalex-snapshot
Recognizing Pitfalls in Virtual Screening: A Critical Review
inferredcites →https://doi.org/10.1021/ci300399wopenalex-snapshot
Consensus Docking: Improving the Reliability of Docking in a Virtual Screening Context
inferredcites →https://doi.org/10.1021/ci400042yopenalex-snapshot
Comparing Neural-Network Scoring Functions and the State of the Art: Applications to Common Library Screening
inferredcites →https://doi.org/10.1021/ci6004993openalex-snapshot
Supervised Consensus Scoring for Docking and Virtual Screening
inferredcites →https://doi.org/10.1021/ci900056copenalex-snapshot
Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening Accuracy
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/jm0608356openalex-snapshot
Benchmarking Sets for Molecular Docking
inferredcites →https://doi.org/10.1186/1758-2946-3-33openalex-snapshot
Open Babel: An open chemical toolbox
inferredcites →https://doi.org/10.1371/journal.pone.0011955openalex-snapshot
Virtual Screening for HIV Protease Inhibitors: A Comparison of AutoDock 4 and Vina
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RosettaScripts: A Scripting Language Interface to the Rosetta Macromolecular Modeling Suite
inferredcites →https://doi.org/10.1371/journal.pone.0050769openalex-snapshot
Using RosettaLigand for Small Molecule Docking into Comparative Models
inferredcites →https://doi.org/10.1517/17460441.2013.761204openalex-snapshot
How far can virtual screening take us in drug discovery?
inferredcites →https://doi.org/10.2174/156802607780906753openalex-snapshot
Ligand Docking and Structure-based Virtual Screening in Drug Discovery
inferredcites →https://doi.org/10.4018/978-1-59904-951-9.ch066openalex-snapshot
Combinatorial Fusion Analysis

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Improving Structure-Based Virtual Screening with Ensemble Docking and Machine Learning
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Boosting Docking-Based Virtual Screening with Deep Learning
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Combining Docking Pose Rank and Structure with Deep Learning Improves Protein–Ligand Binding Mode Prediction over a Baseline Docking Approach
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Improving Docking-Based Virtual Screening Ability by Integrating Multiple Energy Auxiliary Terms from Molecular Docking Scoring
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