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. Author manuscript; available in PMC: 2018 Jan 1.
Published in final edited form as: J Comput Aided Mol Des. 2016 Sep 30;31(1):29–44. doi: 10.1007/s10822-016-9956-6

Fig. 1.

Fig. 1

Location of hydration sites within the binding cavity of the hosts as identified from hydration site analysis. a Octa-acid, b methyl octa-acid, c CB-clip