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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.

journal_name

J Chem Inf Model

journal_title

Journal of chemical information and modeling

authors

Korb O,McCabe P,Cole J

doi

10.1021/ci2002796

subject

Has Abstract

pub_date

2011-11-28 00:00:00

pages

2915-9

issue

11

eissn

1549-9596

issn

1549-960X

journal_volume

51

pub_type

杂志文章

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