The ensemble performance index: an improved measure for assessing ensemble pose prediction performance |
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Authors: | Korb Oliver McCabe Patrick Cole Jason |
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Institution: | Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, United Kingdom. korb@ccdc.cam.ac.uk |
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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. |
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