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Open AccessArticle

Comparison of Data Fusion Methods as Consensus Scores for Ensemble Docking

1
Medicinal Chemistry Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tudósok krt. 2, H-1117 Budapest, Hungary
2
Plasma Chemistry Research Group, Research Centre for Natural Sciences, Hungarian Academy of Sciences, Magyar tudósok krt. 2, H-1117 Budapest, Hungary
*
Author to whom correspondence should be addressed.
Academic Editor: Dragos Horvath
Molecules 2019, 24(15), 2690; https://doi.org/10.3390/molecules24152690
Received: 14 May 2019 / Revised: 18 July 2019 / Accepted: 22 July 2019 / Published: 24 July 2019
(This article belongs to the Special Issue Molecular Docking in Drug Design 2018)
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. View Full-Text
Keywords: ensemble docking; data fusion; SRD; ROC curve; AUC; BEDROC ensemble docking; data fusion; SRD; ROC curve; AUC; BEDROC
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MDPI and ACS Style

Bajusz, D.; Rácz, A.; Héberger, K. Comparison of Data Fusion Methods as Consensus Scores for Ensemble Docking. Molecules 2019, 24, 2690.

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