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. 2021 Oct 21;26(21):6360. doi: 10.3390/molecules26216360

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© 2021 by the authors.

Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https://creativecommons.org/licenses/by/4.0/).

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Docking scores for the natural SULT ligands. (a) Crystallographic structures of SULT1A1 using Alpha HB scoring function; (b) MD generated conformations of SULT1A1 using Alpha HB scoring function; (c) Crystallographic structures of SULT1A1 using London dG scoring function; (d) MD generated conformations of SULT1A1 using London dG scoring function. The cluster numbers are presented, and the compound numbers are listed in two lines: the compounds on the second line are positioned in the cluster between the corresponding compounds on the first line.

Docking scores for the natural SULT ligands. (a) Crystallographic structures of SULT1A1 using Alpha HB scoring function; (b) MD generated conformations of SULT1A1 using Alpha HB scoring function; (c) Crystallographic structures of SULT1A1 using London dG scoring function; (d) MD generated conformations of SULT1A1 using London dG scoring function. The cluster numbers are presented, and the compound numbers are listed in two lines: the compounds on the second line are positioned in the cluster between the corresponding compounds on the first line.