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. Author manuscript; available in PMC: 2014 Dec 10.
Published in final edited form as: J Chem Theory Comput. 2013 Oct 28;9(12):5526–5538. doi: 10.1021/ct4005992

Table 2.

RMSD values (Å) and binding scores (pKd) of the global and local minima.

RMSD (Å) Binding Affinity (pKd)
Global Minimum 0.937 3.329
Local Minimum a 2.667 2.255
Local Minimum b 2.839 2.975
Local Minimum c 2.342 3.299