CompScore: Boosting Structure-Based Virtual Screening Performance by Incorporating Docking Scoring Function Components into Consensus Scoring

• Type: Article in International Scientific Journal
• Date: 2019

Authors

Perez Castillo, Y (Author) Other; Sotomayor Burneo, S (Author) Other; Jimenes Vargas, K (Author) Other; Gonzalez Rodriguez, M (Author) Other; Cruz Monteagudo, M (Author) Other; Armijos Jaramillo, V (Author) Other; Natalia N D S Cordeiro (Author) FCUP; Fernanda Borges (Author) FCUP; Sanchez Rodriguez, A (Author) Other; Tejera, E (Author) Other

Journal

Title: Journal of Chemical Information and Modeling

Vol. 59

Pages: 3655-3666

ISSN: 1549-9596

Publisher: American Chemical Society

Indexing

ISI Web of Knowledge - 14 Citations

Scopus - 17 Citations

Other information

Authenticus ID: P-00R-34Q

DOI: 10.1021/acs.jcim.9b00343

Abstract (EN): Consensus scoring has become a commonly used strategy within structure-based virtual screening (VS) workflows with improved performance compared to those based in a single scoring function. However, no research has been devoted to analyze the worth of docking scoring functions components in consensus scoring. We implemented and tested a method that incorporates docking scoring functions components into the setting of high performance VS workflows. This method uses genetic algorithms for finding the combination of scoring components that maximizes the VS enrichment for any target. Our methodology was validated using a data set including ligands and decoys for 102 targets that have been widely used in VS validation studies. Results show that our approach outperforms other methods for all targets. It also boosts the initial enrichment performance of the traditional use of whole scoring functions in consensus scoring by an average of 45%. Our methodology showed to be outstandingly predictive when challenged to restore external (previously unseen) data. Remarkably, CompScore was able not only to retain its performance after redocking with a different software, but also proved that the enrichment obtained was not artificial.

Language: English

Type (Professor's evaluation): Scientific

No. of pages: 12