. 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 1.

Statistical results for MT KECSA and original KECSA correlated with experimental binding affinities.

	Pearson’s r	RMSE(pK_d)	Kendall τ
MT KECSA	0.72	1.88	0.53
original KECSA	0.62	2.03	0.46