Consensus scoring criteria in structure-based virtual screening

Jinn-Moon Yang*, D. Frank Hsu

*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

3 Scopus citations

Abstract

In this paper, we demonstrated that combining multiple scoring functions improves enrichment of true positives only if (a) each of the individual scoring functions has relatively high performance, and (b) the individual scoring functions are distinctive. The major weakness, the inability to consistently identify true positives (leads), of virtual screening is likely due to the imprecise scoring algorithms. It has been demonstrated that consensus scoring improves enrichment of true positives, but they are yet to provide theoretical analysis that gives insight into real features of combinations and data fusion for virtual screening. This work thus establishes a potential theoretical basis for the probable success of data fusion approaches to improve yields in silico screening experiments. We provide initial validation of this 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. Results of the experiment show a fairly significant improvement (vs. single algorithms) in several measures of scoring quality, specifically "goodness-of-hit" scores, false positive rate, and "enrichment".

Original languageEnglish
Title of host publicationEmerging Information Technology Conference 2005
Pages165-167
Number of pages3
DOIs
StatePublished - 1 Dec 2005
EventEmerging Information Technology Conference 2005 - Taipei, Taiwan
Duration: 15 Aug 200516 Aug 2005

Publication series

NameEmerging Information Technology Conference 2005
Volume2005

Conference

ConferenceEmerging Information Technology Conference 2005
CountryTaiwan
CityTaipei
Period15/08/0516/08/05

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