Consensus scoring criteria for improving enrichment in virtual screening

Jinn-Moon Yang*, Yen Fu Chen, Tsai Wei Shen, Bruce S. Kristal, D. Frank Hsu

*Corresponding author for this work

Research output: Contribution to journalArticlepeer-review

209 Scopus citations

Abstract

The improvement of enrichment of true positives in virtual screening by combining multiple scoring functions (consensus scoring) was demonstrated. Initial validation of theoretical approach using data from five scoring systems with two evolutionary docking algorithms on four targets, thymidine kinase, human dihydrofolate reductase, and estrogen receptors of antagonists and agonists was provided. It was shown that the procedure is computationally efficient, able to adapt to different situations, and scalable to a large number of compounds. Results of the experiment show a fairly significant improvement in several measures of scoring quality, specifically 'goodness-of-hit' scores, false positive rates and 'enrichment'.

Original languageEnglish
Pages (from-to)1134-1146
Number of pages13
JournalJournal of Chemical Information and Modeling
Volume45
Issue number4
DOIs
StatePublished - 2005

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