Life beyond the Tanimoto coefficient: similarity measures for interaction fingerprints.

ABSTRACT:

Background

Interaction fingerprints (IFP) have been repeatedly shown to be valuable tools in virtual screening to identify novel hit compounds that can subsequently be optimized to drug candidates. As a complementary method to ligand docking, IFPs can be applied to quantify the similarity of predicted binding poses to a reference binding pose. For this purpose, a large number of similarity metrics can be applied, and various parameters of the IFPs themselves can be customized. In a large-scale comparison, we have assessed the effect of similarity metrics and IFP configurations to a number of virtual screening scenarios with ten different protein targets and thousands of molecules. Particularly, the effect of considering general interaction definitions (such as Any Contact, Backbone

SUBMITTER: Racz A 

PROVIDER: S-EPMC6755604 | biostudies-literature | 2018 Oct

REPOSITORIES: biostudies-literature