A tool to improve virtual screening by structural filtration of docking poses
This web-server is free and open to all users with no login requirement
Publication: Irina V. Gushchina, Aleksandra M. Polenova, Dmitry A. Suplatov, Vytas K. Švedas, and Dmitry K. Nilov (2020) vsFilt: A Tool to Improve Virtual Screening by Structural Filtration of Docking Poses. J. Chem. Inf. Model. DOI:10.1021/acs.jcim.0c00303.
The ability of ligands to form specific interactions with the protein target, a characteristic of substrates and inhibitors, is a powerful structural criterion to identify potent binders among docked poses. Structural filtration of the raw output of virtual screening can help to recover the most promising ligands in the productive binding orientation for further analysis, but requires specialized software to automate the evaluation of large libraries. The vsFilt is the first open application for post-docking structural filtration, available as a web-server. The new tool is easy to use and configure to detect a wide range of interaction types that are known to be involved in molecular recognition, including hydrogen and halogen bonds, ionic interactions, hydrophobic contacts, π-stacking, and cation-π interactions. The web-server can process large libraries of up to 150’000 docked ligand poses. The results are web-based and can be operated on-line using the built-in HTML5 interactive analysis tools, or can be downloaded for a local use. The vsFilt is freely available on-line, no login required.