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BIBTEX RIS

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

2020; Oxford University Press; Volume: 36; Issue: 14 Linguagem: Inglês

10.1093/bioinformatics/btaa480

ISSN

1367-4811

Autores

Douglas E. V. Pires, Wandré Nunes de Pinho Veloso, Yoochan Myung, Carlos H. M. Rodrigues, Michael Silk, Pâmela Marinho Rezende, Francislon Silva, Joicymara S. Xavier, João Paulo Linhares Velloso, Carlos Henrique da Silveira, David B. Ascher,

Tópico(s)

Synthesis and biological activity

Resumo

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.EasyVS is freely available as an easy-to-use web interface at http://biosig.unimelb.edu.au/easyvs.douglas.pires@unimelb.edu.au or david.ascher@unimelb.edu.au.Supplementary data are available at Bioinformatics online.

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