Teaching an Old Dog New Tricks: Strategies That Improve Early Recognition in Similarity-Based Virtual Screening.

ABSTRACT: High throughput screening (HTS) is an important component of lead discovery, with virtual screening playing an increasingly important role. Both methods typically suffer from lack of sensitivity and specificity against their true biological targets. With ever-increasing screening libraries and virtual compound collections, it is now feasible to conduct follow-up experimental testing on only a small fraction of hits. In this context, advances in virtual screening that achieve enrichment of true actives among top-ranked compounds ("early recognition") and, hence, reduce the number of hits to test, are highly desirable. The standard ligand-based virtual screening method for large compound libraries uses a molecular similarity search method that ranks the likelihood of a compound to be active

SUBMITTER: Liu R 

PROVIDER: S-EPMC6819673 | biostudies-literature | 2019

REPOSITORIES: biostudies-literature