In silico prediction of UGT-mediated metabolism in drug-like molecules via graph neural network

Table 2 The performance of the top-10 models in the test dataset for the substrate prediction model

Model	ACC	SP	SE	AUC	MCC
Descriptor_ET	0.815	0.736	0.891	0.883	0.628
Descriptor_RF	0.811	0.760	0.859	0.889	0.616
MACCS_ET	0.815	0.769	0.859	0.859	0.616
Descriptor_SVM	0.811	0.744	0.875	0.882	0.633
MACCS_RF	0.807	0.727	0.883	0.864	0.619
Descriptor_LR	0.795	0.744	0.844	0.877	0.591
MACCS_NN	0.807	0.760	0.852	0.870	0.615
AttentiveFP_attentivefp	0.823	0.785	0.859	0.877	0.647
MACCS_SVM	0.803	0.744	0.859	0.850	0.608
Morgan_ET_1024	0.807	0.727	0.883	0.878	0.619

ISSN: 1758-2946