TABLE 1.

Comparison of the performance of machine learning classification models based on two forms of molecular representation on the test set.

	Models	Accuracy	Precision	Recall	F1-score	AUC
MACCS Fingerprint	RF	0.913	0.930	0.898	0.913	0.975
	SVM	0.908	0.929	0.887	0.907	0.973
	ANN	0.844	0.886	0.796	0.838	0.930
	Voting	0.873	0.923	0.818	0.868	0.968
	Stacking	0.884	0.925	0.841	0.881	0.970
RDKit Descriptor	RF	0.942	0.954	0.932	0.943	0.979
	SVM	0.936	0.953	0.921	0.936	0.977
	ANN	0.908	0.939	0.875	0.906	0.971
	Voting	0.930	0.952	0.909	0.930	0.980
	Stacking	0.931	0.942	0.921	0.931	0.982