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. 2019 May 24;11:35. doi: 10.1186/s13321-019-0355-6

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© The Author(s) 2019

Open AccessThis article is distributed under the terms of the Creative Commons Attribution 4.0 International License (http://creativecommons.org/licenses/by/4.0/), which permits unrestricted use, distribution, and reproduction in any medium, provided you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons license, and indicate if changes were made. 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.

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Fig. 9 — Comparison of the properties of generated molecules by RL models with different ε, β and G_φ. The pre-trained model on the ZINC set (a) and the fine-tuned model on the A2AR set (b) were used as G_φ. These properties included the number of hydrogen bond donors/acceptors, rotatable bonds, aliphatic rings, aromatic rings, and heterocycles