Performances of the top-10 classification models on external validation.

Models	Q	SE	SP	AUC	MCC
MACCS_SVM	0.8278	0.9318	0.6825	0.8880	0.6470
FP_SVM	0.7483	0.8750	0.5714	0.8303	0.4754
KRFP_SVM	0.7417	0.8523	0.5873	0.8326	0.4606
Pubchem_SVM	0.7881	0.9091	0.6190	0.8289	0.5625
MACCS_kNN	0.7616	0.8068	0.6984	0.8194	0.5077
SubFP_SVM	0.7616	0.8864	0.5873	0.8045	0.5044
Extend_SVM	0.7219	0.8523	0.5397	0.7604	0.4174
SubFP_CT	0.6755	0.7159	0.6190	0.7060	0.3342
SubFP_RF	0.7351	0.7841	0.6667	0.7950	0.4530
MD_kNN	0.6556	0.6818	0.6190	0.7233	0.2986