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. 2021 Sep 27;13:74. doi: 10.1186/s13321-021-00542-y

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© The Author(s) 2021

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. 8 — Chemical spaces of training (blue) and test set (red) for a human and b rat data. The figure presents visualization of chemical spaces of training and test set to indicate the possible bias of the results connected with the improper dataset division into the training and test set part. The analysis was generated using ECFP4 in the form of the principal component analysis with the webMolCS tool

available at http://www.gdbtools.unibe.ch:8080/webMolCS/