EasyVS: a user-friendly web-based tool for molecule library selection and structure-based virtual screening
Douglas E. V. Pires, Wandré Nunes de Pinho Veloso, Yoochan Myung, Carlos H. M. Rodrigues, Michael A. Silk, Pâmela Marinho Rezende, Francislon Silva, Joicymara Santos Xavier, João Paulo Linhares Velloso, Carlos Henrique da Silveira, David Benjamin Ascher · Bioinformatics · 2020
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: [email protected] or [email protected]. SUPPLEMENTARY INFORMATION: Supplementary data are available at Bioinformatics online.