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. 2021 Nov 17;13:89. doi: 10.1186/s13321-021-00563-7

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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. 7 — Distributions of the highest Tanimoto similarities for the top compounds compared to known actives and decoys provided in the DEKOIS 2.0 dataset [26]. REINVENT-DockStream using Glide with LigPrep against COX2 (PDB ID: 1CX2) was ran in triplicate. The top 150 compounds from each experiment were pooled and duplicates removed, resulting in 298 unique top compounds. Each of these compounds were compared to each active (40 total) or decoy (1200 total) and the highest Tanimoto similarity kept. a Highest Tanimoto similarity analysis for the COX2 actives. The most similar compound achieved a Tanimoto similarity of 0.937 compared to the ‘Known Active’. b Highest Tanimoto similarity analysis for the COX2 decoys. The most similar compound achieved a Tanimoto similarity of 0.631 to the ‘Known Decoy’