The Ensemble Performance Index: An Improved Measure for Assessing Ensemble Pose Prediction Performance

Abstract

We present a theoretical study on the performance of ensemble docking methodologies considering multiple protein structures. We perform a theoretical analysis of pose prediction experiments which is completely unbiased, as we make no assumptions about specific scoring functions, search paradigms, protein structures, or ligand data sets. We introduce a novel interpretable measure, the ensemble performance index (EPI), for the assessment of scoring performance in ensemble docking, which will be applied to simulated and real data sets.