. Author manuscript; available in PMC: 2017 Jun 27.

Published in final edited form as: J Chem Inf Model. 2015 Dec 30;56(6):1088–1099. doi: 10.1021/acs.jcim.5b00625

Table 6.

Pearson’s correlation coefficients between reference ligand dissimilarity to the target ligand and predictive accuracies of Patch-Surfer in CSAR 2013 Phase 1.

	AUC	Top 4 Acc	Top 6 Acc	Top 8 Acc
Zernike	0.400	0.433	0.532	0.504
SIMCOMP	0.516	0.360	0.534	0.559
LIGSIFT_SHP	0.067	−0.110	−0.070	0.131
LIGSIFT_CHEM	0.075	−0.097	−0.049	0.117
Babel	−0.047	0.115	0.008	0.020