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Optimization of High Throughput Virtual Screening by Combining Shape-Matching and Docking Methods

https://doi.org/10.1021/ci700376c
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Outgoing claims: the papers this work cites, builds on, or argues with.

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ICM—A new method for protein modeling and design: Applications to docking and structure prediction from the distorted native conformation
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Molecular docking to ensembles of protein structures 1 1Edited by B. Honig
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Surrogate docking: structure-based virtual screening at high throughput speed
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Virtual ligand screening: strategies, perspectives and limitations
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Protein Flexibility in Ligand Docking and Virtual Screening to Protein Kinases
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Accommodating Protein Flexibility in Computational Drug Design,
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Principles of Data Mining
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Identification of a Minimal Subset of Receptor Conformations for Improved Multiple Conformation Docking and Two-Step Scoring
inferredcites →https://doi.org/10.1021/ci700052xopenalex-snapshot
Comparison of Topological, Shape, and Docking Methods in 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/jm030161oopenalex-snapshot
Multiple Active Site Corrections for Docking and Virtual Screening
inferredcites →https://doi.org/10.1021/jm030209yopenalex-snapshot
Lessons in Molecular Recognition: The Effects of Ligand and Protein Flexibility on Molecular Docking Accuracy
inferredcites →https://doi.org/10.1021/jm0306430openalex-snapshot
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
inferredcites →https://doi.org/10.1021/jm050540copenalex-snapshot
Novel Procedure for Modeling Ligand/Receptor Induced Fit Effects
inferredcites →https://doi.org/10.1021/jm0603365openalex-snapshot
Comparison of Shape-Matching and Docking as Virtual Screening Tools
inferredcites →https://doi.org/10.1021/jm0608356openalex-snapshot
Benchmarking Sets for Molecular Docking
inferredcites →https://doi.org/10.1023/a:1008015827877openalex-snapshot
The sensitivity of the results of molecular docking to induced fit effects: Application to thrombin, thermolysin and neuraminidase
inferredcites →https://doi.org/10.1038/nrd1129openalex-snapshot
Implications of protein flexibility for drug discovery
inferredcites →https://doi.org/10.1038/nrd1549openalex-snapshot
Docking and scoring in virtual screening for drug discovery: methods and applications
inferredcites →https://doi.org/10.1124/mol.57.3.474openalex-snapshot
A Single Glycine Residue at the Entrance to the First Membrane-Spanning Domain of the γ-Aminobutyric Acid Type A Receptor β2Subunit Affects Allosteric Sensitivity to GABA and Anesthetics
inferredcites →https://doi.org/10.2174/1381612023394232openalex-snapshot
Protein Flexibility is an Important Component of Structure-Based Drug Discovery
inferredcites →https://doi.org/10.2174/1386207043328706openalex-snapshot
Virtual Screening Methods that Complement HTS

What points at this work

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

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ChemInform Abstract: Optimization of High Throughput Virtual Screening by Combining Shape‐Matching and Docking Methods.
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Automated Docking of Flexible Molecules Into Receptor Binding Sites by Ligand Self‐Organization In Situ
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Prospective virtual screening for novel p53–MDM2 inhibitors using ultrafast shape recognition
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In silico screening for Plasmodium falciparum enoyl-ACP reductase inhibitors
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3D shape-based analysis of cell line-specific compound response in cancers
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Virtual Screening in the Cloud Identifies Potent and Selective ROS1 Kinase Inhibitors
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Rapid Shape-Based Ligand Alignment and Virtual Screening Method Based on Atom/Feature-Pair Similarities and Volume Overlap Scoring
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Integrating Ligand-Based and Protein-Centric Virtual Screening of Kinase Inhibitors Using Ensembles of Multiple Protein Kinase Genes and Conformations
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SABRE: Ligand/Structure-Based Virtual Screening Approach Using Consensus Molecular-Shape Pattern Recognition
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How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information
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Comparison of Three Preprocessing Filters Efficiency in Virtual Screening: Identification of New Putative LXRβ Regulators As a Test Case
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An Evaluation of Explicit Receptor Flexibility in Molecular Docking Using Molecular Dynamics and Torsion Angle Molecular Dynamics
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Novel Lead Structures for p38 MAP Kinase via FieldScreen Virtual Screening
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