EasyVS: a user-friendly web-based tool for molecule library selection and structure-based virtual screening

Douglas E V Pires; Wandré N P Veloso; YooChan Myung; Carlos H M Rodrigues; Michael Silk; Pâmela M Rezende; Francislon Silva; Joicymara S Xavier; João P L Velloso; Carlos H da Silveira; David B Ascher

doi:10.1093/bioinformatics/btaa480

EasyVS: a user-friendly web-based tool for molecule library selection and structure-based virtual screening

Bioinformatics. 2020 Aug 15;36(14):4200-4202. doi: 10.1093/bioinformatics/btaa480.

Authors

Douglas E V Pires^{1

2

3}, Wandré N P Veloso⁴, YooChan Myung^{2

3}, Carlos H M Rodrigues^{2

3}, Michael Silk^{2

3}, Pâmela M Rezende⁵, Francislon Silva⁵, Joicymara S Xavier^{5

6}, João P L Velloso⁵, Carlos H da Silveira⁴, David B Ascher^{2

3

7}

Affiliations

¹ School of Computing and Information Systems, University of Melbourne, Melbourne 3010, Australia.
² Computational Biology and Clinical Informatics, Baker Heart and Diabetes Institute, Melbourne 3004, Australia.
³ Department of Biochemistry and Molecular Biology, Bio21 Institute, University of Melbourne, Melbourne 3010, Australia.
⁴ Institute of Technological Sciences, Universidade Federal de Itajubá, Itabira 35903-087, Brazil.
⁵ Instituto René Rachou, Fundação Oswaldo Cruz, Belo Horizonte 30190-002, Brazil.
⁶ Instituto de Ciências Agrárias, Universidade Federal dos Vales do Jequitinhonha e Mucuri, Unaí 38610-000, Brazil.
⁷ Department of Biochemistry, University of Cambridge, Cambridge CB2 1GA, UK.

PMID: 32399551
DOI: 10.1093/bioinformatics/btaa480

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 visualizing docking in a few clicks. Our system also allows users to filter screening libraries based on molecule properties, cluster molecules by similarity and personalize docking parameters.

Availability and implementation: EasyVS is freely available as an easy-to-use web interface at http://biosig.unimelb.edu.au/easyvs.

Contact: douglas.pires@unimelb.edu.au or david.ascher@unimelb.edu.au.

Supplementary information: Supplementary data are available at Bioinformatics online.

Publication types

Research Support, Non-U.S. Gov't

MeSH terms

Internet*
Software*

Grants and funding

MR/M026302/1/MRC_/Medical Research Council/United Kingdom