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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. 2 — a Depiction of the FXR binding site, with hydrophilic residues shown in red and hydrophobic residues shown in blue. b Compound 17 from set1, and predicted (orange sticks) versus observed (grey sticks) binding modes. c Compound 10 from set2, and predicted (orange sticks) versus observed (grey sticks) binding modes