EasyVS: a user friendly web based tool for molecule library selection and structure-based virtual screening
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Peer-reviewed
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Abstract
Summary: EasyVS is a web-based platform built to simplify molecule library selection and virtual screening. With an intuitive interface, the tool allows users to go from selecting a protein target with a known structure and tailoring a purchasable molecule library to performing and visualising docking in a few clicks. Our system also allows users to filter screening libraries based on molecule properties, cluster molecules by similarity and personalise docking parameters.
Availability and implementation: EasyVS is freely available as an easy-to-use web interface at http://biosig.unimelb.edu.au/easyvs
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Keywords
Internet, Software
Journal Title
Bioinformatics
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Journal ISSN
1367-4803
1367-4811
1367-4811
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Publisher
Oxford University Press
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All rights reserved
Sponsorship
Medical Research Council (MR/M026302/1)
This work has been supported by Melbourne Research Scholarships [to C.H.M.R and Y.M.]; Medical Research Council (MRC) [MR/M026302/1 to D.B.A., D.E.V.P.]; Coordenação de Aperfeiçoamento de Pessoal de Nível Superior (CAPES) - Finance Code 001 [to C.H.S.]; National Health and Medical Research Council of Australia [APP1072476 to D.B.A.]; Conselho Nacional de Desenvolvimento Cientı́fico e Tecnológico (CNPq) [to D.E.V.P. and C.H.S.]; Universidade Federal de Itajubá [to W.N.P.V. and C.H.S.]. Supported in part by the Victorian Government’s OIS Program.