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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. 5 — Selected top compounds generated from the experiments shown in Fig. 4. Epoch refers to the cycle in which they were observed, and corresponding docking scores (fitness scores for GOLD) are shown. a AutoDock Vina with RDKit and TautEnum against MK2 (PDB ID: 3KC3), b Glide with LigPrep against COX2 (PDB ID: 1CX2), c GOLD with RDKit and TautEnum against HDAC2 (PDB ID: 3MAX), d Hybrid with LigPrep against RXRα (PDB ID: 2P1T), and e. rDock with RDKit and TautEnum against TS (PDB ID: 1I00). ‘Known Actives’ docking scores (fitness scores for GOLD) from the DEKOIS 2.0 dataset are shown. [26]