. Author manuscript; available in PMC: 2015 Oct 5.

Published in final edited form as: J Chem Inf Model. 2015 Aug 12;55(8):1757–1770. doi: 10.1021/acs.jcim.5b00232

Table 2.

Analysis of molecular similarity scores between database molecules and template ligands to understand the decrease in performance of PoLi on DUD-E database.

Database	Receptor structure	3D similarity		2D similarity

		Actives	Decoys	Actives	Decoys
		av \| sd	av \| sd	av \| sd	av \| sd

DUD-E	Experimental	0.52±0.06	0.50±0.04	0.61±0.09	0.57±0.06
DUD-E	Model	0.52±0.06	0.50±0.04	0.61±0.09	0.56±0.06

DUD	Experimental	0.58±0.09	0.53±0.05	0.62±0.09	0.58±0.06
DUD	Model	0.57±0.06	0.53±0.04	0.62±0.09	0.57±0.06

av: average; sd: standard deviation