Comparison of Data Fusion Methods as Consensus Scores for Ensemble Docking

• Main Authors: Dávid Bajusz, Anita Rácz, Károly Héberger
• Format: Article
• Language: English
• Published: MDPI AG 2019-07-01
• Series: Molecules
• Subjects: ensemble docking; data fusion; SRD; ROC curve; AUC; BEDROC
• Online Access: https://www.mdpi.com/1420-3049/24/15/2690

Ensemble docking is a widely applied concept in structure-based virtual screening—to at least partly account for protein flexibility—usually granting a significant performance gain at a modest cost of speed. From the individual, single-structure docking scores, a consensus score needs to be produced by data fusion: this is usually done by taking the best docking score from the available pool (in most cases— and in this study as well—this is the minimum score). Nonetheless, there are a number of other fusion rules that can be applied. We report here the results of a detailed statistical comparison of seven fusion rules for ensemble docking, on five case studies of current drug targets, based on four performance metrics. Sevenfold cross-validation and variance analysis (ANOVA) allowed us to highlight the best fusion rules. The results are presented in bubble plots, to unite the four performance metrics into a single, comprehensive image. Notably, we suggest the use of the geometric and harmonic means as better alternatives to the generally applied minimum fusion rule.