Content area

Abstract

A graphical user interface (GUI) for our previously published virtual screening (VS) and data management platform VSDMIP (Gil-Redondo et al. J Comput Aided Mol Design, 23:171-184, 2009) that has been developed as a plugin for the popular molecular visualization program PyMOL is presented. In addition, a ligand-based VS module (LBVS) has been implemented that complements the already existing structure-based VS (SBVS) module and can be used in those cases where the receptor's 3D structure is not known or for pre-filtering purposes. This updated version of VSDMIP is placed in the context of similar available software and its LBVS and SBVS capabilities are tested here on a reduced set of the Directory of Useful Decoys database. Comparison of results from both approaches confirms the trend found in previous studies that LBVS outperforms SBVS. We also show that by combining LBVS and SBVS, and using a cluster of ~100 modern processors, it is possible to perform complete VS studies of several million molecules in less than a month. As the main processes in VSDMIP are 100% scalable, more powerful processors and larger clusters would notably decrease this time span. The plugin is distributed under an academic license upon request from the authors.[PUBLICATION ABSTRACT]

Details

Title
VSDMIP 1.5: an automated structure- and ligand-based virtual screening platform with a PyMOL graphical user interface
Volume
25
Issue
9
Pages
813-24
Publication year
2011
Publication date
Sep 2011
Publisher
Springer Nature B.V.
Place of publication
Dordrecht
Country of publication
Netherlands
ISSN
0920654X
e-ISSN
15734951
Source type
Scholarly Journal
Language of publication
English
Document type
Feature, Journal Article
Accession number
21826555
ProQuest document ID
896248130
Document URL
https://www.proquest.com/scholarly-journals/vsdmip-1-5-automated-structure-ligand-based/docview/896248130/se-2?accountid=208611
Copyright
Springer Science+Business Media B.V. 2011
Last updated
2024-10-05
Database
ProQuest One Academic