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
Abstract
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.EasyVS is freely available as an easy-to-use web interface at http://biosig.unimelb.edu.au/easyvs.Supplementary data are available at Bioinformatics online.
Journal | BIOINFORMATICS (OXFORD, ENGLAND) |
ISSN | 1367-4811 |
Published | 12 May 2020 |
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DOI | 10.1093/bioinformatics/btaa480 |
Type | Journal Article |
Sponsorship | NHMRC: 1174405 |