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. 2022 Jun 7;14:32. doi: 10.1186/s13321-022-00611-w

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© The Author(s) 2022

Open AccessThis 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/. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated in a credit line to the data.

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Fig. 9 — Performance of imputation models depending on test compound chemical similarity: Tox21. A–D show the MCC scores obtained in 20 independent runs (same hyperparameters, different random seeds) of the models on the different bins of the test set for NR-Aromatase, NR-ER, SR-ARE, SR-p53 (representative assays). The number (n = x) written next to each bin indicates the number of compounds placed in the bin. E shows the median MCC scores and interquartile ranges across the different runs after computing the mean across all the assays for a single run.