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. Author manuscript; available in PMC: 2017 Sep 1.
Published in final edited form as: J Comput Aided Mol Des. 2016 Aug 29;30(9):695–706. doi: 10.1007/s10822-016-9941-0

Figure 6. “Cross” methods perform better than “close” methods for affinity ranking of MAP4K4 ligands.

Figure 6

A. Five methods in training set, submitted testing set, and retrospective best predictions for testing set. Optimal receptors for align-cross, min-cross and dock-cross were (prospectively) 4OBP, 4OBP, MAP03 and (retrospectively) MAP29, MAP16, 4U45, respectively. Overall, min-cross and align-cross performed better in our submitted predictions. N: number of co-crystals, I: number of co-crystal with IC50 data, P: number of compounds for prediction. B. Comparison of several pose related methods. (Spearman ρ and R2 are generated by comparing the Vina scores from different methods and experimental IC50 data).