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. 2016 Jul 19;35(8-9):449–459. doi: 10.1002/minf.201501038

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© 2016 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA.

This is an open access article under the terms of the Creative Commons Attribution‐NonCommercial‐NoDerivs License, which permits use and distribution in any medium, provided the original work is properly cited, the use is non‐commercial and no modifications or adaptations are made.

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Best docked poses of 4PIM (4) into 2D0T (A, self‐docking), 2D0T including CHES (B, self‐docking), and best docked pose of the thiazolotriazole derivative (6) into 2D0T (C, cross‐docking) and imidazothiazole derivative (7) into 2D0T (D, cross‐IFD). Experimental binding poses are shown in transparency.