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. 2022 Jan 10;12:410. doi: 10.1038/s41598-021-04448-5

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© The Author(s) 2022

Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made. The images or other third party material in this article are included in the article's Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article's Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder. To view a copy of this licence, visit http://creativecommons.org/licenses/by/4.0/.

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(a) MSE of docking predictions of all 126 chains of the non-redundant receptor ensemble. (b) MSE of all 7875 ensemble dockings to pairs of receptors. “min” and “mean” refer to using the minimum or average affinities of each ensemble. (c,d) Same as (a) and (b) for the Pearson’s correlation coefficient between docking predictions and experimental values. (e) Distribution of docking MSE upon selection of best receptor from a random fraction of data (seen data) and using it on the rest of data (unseen data) compared with docking MSE distribution for a randomly selected receptor applied to the same data. (f) Docking MSE values of ensembles of different size composed of representative receptors obtained from partitioning of curated receptor ensemble to different numbers of clusters compared to random ensembles of the same size. “min” and “mean” refer to using the minimum or average affinities of each ensemble.