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. Author manuscript; available in PMC: 2014 Sep 26.
Published in final edited form as: J Comput Aided Mol Des. 2013 Sep 26;27(9):10.1007/s10822-013-9678-y. doi: 10.1007/s10822-013-9678-y

Fig. 3.

Fig. 3

Planned calculations for the charge +1 subset of the FXa test set, showing details of molecular structures. Molecules highlighted in colors illustrate features of the output discussed in the main text.