VSTH: a user-friendly web server for structure-based virtual screening on Tianhe-2.

Abstract

VSTH is a user-friendly web server with the complete workflow for virtual screening. By self-customized visualization software, users can interactively prepare protein files, set docking sites as well as view binding conformers in a target protein in a few clicks. We provide serval purchasable ligand libraries for selection. And, we integrate six open-source docking programs as computing engine, or as conformational sampling tools for DLIGAND2. Users can select various docking methods simultaneously and personalize computing parameters. After docking processing, user can filter docking conformations by ranked scores, or cluster-based molecular similarity to find highly populated clusters of low-energy conformations. The VSTH web server is free and open to all users at https://matgen.nscc-gz.cn/VirtualScreening.html. Supplementary data are available at Bioinformatics online.