High-Throughput parallel blind Virtual Screening using BINDSURF
Open Access
- 7 September 2012
- journal article
- research article
- Published by Springer Science and Business Media LLC in BMC Bioinformatics
- Vol. 13 (S14), S13
- https://doi.org/10.1186/1471-2105-13-s14-s13
Abstract
Virtual Screening (VS) methods can considerably aid clinical research, predicting how ligands interact with drug targets. Most VS methods suppose a unique binding site for the target, usually derived from the interpretation of the protein crystal structure. However, it has been demonstrated that in many cases, diverse ligands interact with unrelated parts of the target and many VS methods do not take into account this relevant fact.Keywords
This publication has 30 references indexed in Scilit:
- Pathway and mechanism of drug binding to G-protein-coupled receptorsProceedings of the National Academy of Sciences of the United States of America, 2011
- Complete reconstruction of an enzyme-inhibitor binding process by molecular dynamics simulationsProceedings of the National Academy of Sciences of the United States of America, 2011
- Identification of cavities on protein surface using multiple computational approaches for drug binding site predictionBioinformatics, 2011
- How Does a Drug Molecule Find Its Target Binding Site?Journal of the American Chemical Society, 2011
- Multiple binding sites for the general anesthetic isoflurane identified in the nicotinic acetylcholine receptor transmembrane domainProceedings of the National Academy of Sciences of the United States of America, 2010
- Detection of ligand binding hot spots on protein surfaces via fragment-based methods: application to DJ-1 and glucocerebrosidaseJournal of Computer-Aided Molecular Design, 2009
- Improving accuracy and efficiency of blind protein‐ligand docking by focusing on predicted binding sitesProteins-Structure Function and Bioinformatics, 2008
- Benchmarking Sets for Molecular DockingJournal of Medicinal Chemistry, 2006
- The Many Roles of Computation in Drug DiscoveryScience, 2004
- The Protein Data BankNucleic Acids Research, 2000