Comparison of Shape-Matching and Docking as Virtual Screening Tools
Top Cited Papers
- 13 December 2006
- journal article
- research article
- Published by American Chemical Society (ACS) in Journal of Medicinal Chemistry
- Vol. 50 (1) , 74-82
- https://doi.org/10.1021/jm0603365
Abstract
Ligand docking is a widely used approach in virtual screening. In recent years a large number of publications have appeared in which docking tools are compared and evaluated for their effectiveness in virtual screening against a wide variety of protein targets. These studies have shown that the effectiveness of docking in virtual screening is highly variable due to a large number of possible confounding factors. Another class of method that has shown promise in virtual screening is the shape-based, ligand-centric approach. Several direct comparisons of docking with the shape-based tool ROCS have been conducted using data sets from some of these recent docking publications. The results show that a shape-based, ligand-centric approach is more consistent than, and often superior to, the protein-centric approach taken by docking.Keywords
This publication has 26 references indexed in Scilit:
- Enhancing the Effectiveness of Similarity-Based Virtual Screening Using Nearest-Neighbor InformationJournal of Medicinal Chemistry, 2005
- A Critical Assessment of Docking Programs and Scoring FunctionsJournal of Medicinal Chemistry, 2005
- Virtual Screening and Scaffold Hopping Based on GRID Molecular Interaction FieldsJournal of Chemical Information and Modeling, 2005
- Enhanced Virtual Screening by Combined Use of Two Docking Methods: Getting the Most on a Limited BudgetJournal of Chemical Information and Modeling, 2005
- Virtual Screening of Molecular Databases Using a Support Vector MachineJournal of Chemical Information and Modeling, 2005
- Virtual Docking Approaches to Protein Kinase B InhibitionJournal of Medicinal Chemistry, 2005
- Pharmacophore Identification, in Silico Screening, and Virtual Library Design for Inhibitors of the Human Factor XaJournal of Chemical Information and Modeling, 2004
- Predicting protein–ligand binding affinities: a low scoring game?Organic & Biomolecular Chemistry, 2004
- Efficient Generation, Storage, and Manipulation of Fully Flexible Pharmacophore Multiplets and Their Use in 3-D Similarity SearchingJournal of Chemical Information and Computer Sciences, 2003
- Structure-based virtual screening: an overviewPublished by Elsevier ,2002