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. 2017 Nov 13;32(1):199–210. doi: 10.1007/s10822-017-0083-9

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© The Author(s) 2017

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.

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Fig. 3 — a Stage1 full submission for set1(ID a3c8k) showing clear overestimation of the relative binding free energy of charged compound 101. b Stage 2 full submission (ID 07tpe). c Stage 2 full scaled submission (ID inspj)