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. Author manuscript; available in PMC: 2014 Aug 19.
Published in final edited form as: J Comput Aided Mol Des. 2014 Feb 7;28(4):475–490. doi: 10.1007/s10822-014-9711-9

Fig. 9.

Fig. 9

Examples of nonbinders that have both correlated hydrogen bonds and occupied P1 sub-pockets. The binding of these ligands is severely hindered by the large reorganization free energy penalties, which are not clearly evident from the structures alone