vsFilt: A Tool to Improve Virtual Screening by Structural Filtration of Docking Posesстатья
Статья опубликована в высокорейтинговом журнале
Информация о цитировании статьи получена из
Web of Science,
Scopus
Статья опубликована в журнале из списка Web of Science и/или Scopus
Дата последнего поиска статьи во внешних источниках: 30 сентября 2020 г.
Аннотация:The ability of ligands to form crucial interactions with a protein target, characteristic for the substrate and/or inhibitors, could be considered a structural criterion for identifying potent binders among docked compounds. Structural filtration of predicted poses improves the performance of virtual screening and helps in recovering specifically bound ligands. Here, we present vsFilt—a highly automated and easy-to-use Web server for postdocking structural filtration. The new tool can detect various types of interactions that are known to be involved in the molecular recognition, including hydrogen and halogen bonds, ionic interactions, hydrophobic contacts, π-stacking, and cation-π interactions. A case study for poly(ADP-ribose) polymerase 1 ligands illustrates the utility of the software. The Web server is freely available at https://biokinet.belozersky.msu.ru/vsfilt.