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. 2023 Feb 8;15:18. doi: 10.1186/s13321-023-00686-z

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© The Author(s) 2023

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. 5 — Similarity reproduction abilities. Left: 2D structure of the respective reference compound. Middle: Histogram of similarities (calculated using the exact method) of the 100,000 closest molecules to the reference in latent space (”ranking” task). Right: Reproduction of fairly similar compounds to the reference where a threshold of 0.5 was chosen to distinguish between similar and dissimilar compounds (”hit identification” task). A analysis of the performance using a very large reference compound. B performance with a smaller, cyclized reference compound. C performance using a more linear compound with heterocycles