vsFilt: A Tool to Improve Virtual Screening by Structural Filtration of Docking Poses

J Chem Inf Model. 2020 Aug 24;60(8):3692-3696. doi: 10.1021/acs.jcim.0c00303. Epub 2020 Aug 11.

Abstract

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Binding Sites
  • Computers
  • Ligands
  • Molecular Docking Simulation
  • Protein Binding
  • Proteins* / metabolism
  • Software*

Substances

  • Ligands
  • Proteins