Performances of classification models on test set.

Models	Q	SE	SP	AUC	MCC
Estate_kNN	0.7167	0.7333	0.6853	0.7300	0.4047
Estate_SVM	0.7240	0.8667	0.4545	0.7633	0.3556
Estate_RF	0.7215	0.7741	0.6224	0.7826	0.3922
Estate_NB	0.6925	0.7370	0.6084	0.7334	0.3382
Estate_CT	0.6804	0.7074	0.6294	0.7164	0.3259
Extend_NN	0.7022	0.6741	0.7552	0.7740	0.4090
Extend_SVM	0.7482	0.8481	0.5594	0.8090	0.4261
Extend_RF	0.7264	0.6926	0.7902	0.8309	0.4600
Extend_NB	0.6174	0.5333	0.7762	0.7157	0.2978
Extend_CT	0.6513	0.6370	0.6783	0.6720	0.3005
FP_kNN	0.7119	0.6815	0.7692	0.7808	0.4294
FP_SVM	0.7893	0.8667	0.6434	0.8630	0.5247
FP_RF	0.6877	0.6185	0.8182	0.8401	0.4164
FP_NB	0.6174	0.5407	0.7622	0.7129	0.2907
FP_CT	0.6949	0.6963	0.6923	0.6812	0.3726
MACCS_kNN	0.7651	0.7333	0.8252	0.8243	0.5332
MACCS_SVM	0.8039	0.8815	0.6573	0.8578	0.5568
MACCS_RF	0.6828	0.6370	0.7692	0.8271	0.3866
MACCS_NB	0.6465	0.5667	0.7972	0.7566	0.3487
MACCS_CT	0.6901	0.7037	0.6643	0.7162	0.3544
Pubchem_kNN	0.7240	0.7148	0.7413	0.7794	0.4368
Pubchem_SVM	0.7748	0.8444	0.6434	0.8341	0.4957
Pubchem_RF	0.7264	0.6741	0.8252	0.8036	0.4751
Pubchem_NB	0.6562	0.5963	0.7692	0.7298	0.3485
Pubchem_CT	0.6610	0.6519	0.6783	0.6694	0.3151
SubFP_kNN	0.7191	0.7333	0.6923	0.7756	0.4111
SubFP_SVM	0.7651	0.8704	0.5664	0.8438	0.4624
SubFP_RF	0.7312	0.7519	0.6923	0.8111	0.4310
SubFP_NB	0.6973	0.6815	0.7273	0.7742	0.3902
SubFP_CT	0.7482	0.7593	0.7273	0.7691	0.4708
KRFP_kNN	0.7119	0.7074	0.7203	0.7848	0.4099
KRFP_SVM	0.7821	0.8926	0.5734	0.8234	0.5001
KRFP_RF	0.7119	0.7778	0.5874	0.7934	0.3646
KRFP_NB	0.6780	0.6556	0.7203	0.7298	0.3581
KRFP_CT	0.6634	0.6889	0.6154	0.6619	0.2937
MD_kNN	0.7288	0.7444	0.6993	0.7827	0.4294
MD_SVM	0.7094	0.8963	0.3566	0.7282	0.3060
MD_RF	0.6780	0.9667	0.1329	0.6948	0.1884
MD_NB	0.6247	0.7370	0.4126	0.6397	0.1533
MD_CT	0.6659	0.6852	0.6294	0.6645	0.3029