. Author manuscript; available in PMC: 2018 Apr 24.

Published in final edited form as: J Chem Inf Model. 2017 Apr 11;57(4):942–957. doi: 10.1021/acs.jcim.6b00740

Table 2.

Mean AUC and ROC enrichment (RE) across targets in the ChEMBL dataset for CNN models, Vina, RF-Score, and NNScore.

Metric	DUD-E	2:1 D/C	Vina	RF-Score	NNScore

AUC	0.779	0.642	0.665	0.673	0.484
0.5% RE	40.720	7.579	9.579	16.005	1.474
1.0% RE	25.506	6.291	7.719	10.695	1.733
2.0% RE	15.575	4.756	5.503	7.300	1.282
5.0% RE	8.303	3.575	4.388	4.380	1.045