Table 10 Comparison analysis of ACC and DC using ML/DL on DTI datasets.

Dataset	Composition	Model	Accuracy	Precision	Sensitivity	Specificity	F1score	Kappa	MCC	ROC-AUC	MAE	MSE	RMSE
BindingDB_Kd	ACC	DTC	96.47	96.47	96.47	96.45	96.47	92.93	92.93	96.66	3.53	3.53	18.80
		MLP	97.13	97.14	97.13	97.91	97.13	94.26	94.27	99.15	2.87	2.87	16.95
		RFC	97.46	97.49	97.46	98.82	97.46	94.91	94.95	99.42	2.54	2.54	15.95
	DC	DTC	96.01	96.01	96.01	95.75	96.01	92.02	92.02	96.24	3.99	3.99	19.97
		MLP	96.95	96.96	96.95	97.75	96.95	93.90	93.91	99.43	3.05	3.05	17.47
		RFC	97.09	97.12	97.09	98.22	97.09	94.18	94.21	99.31	2.91	2.91	17.06
BindingDB_Ki	ACC	DTC	89.68	89.68	89.68	89.92	89.68	79.36	79.36	90.70	10.32	10.32	32.13
		MLP	89.61	89.66	89.61	91.35	89.60	79.22	79.27	96.14	10.39	10.39	32.24
		RFC	91.69	91.74	91.69	93.40	91.69	83.39	83.44	97.32	8.31	8.31	28.82
	DC	DTC	89.75	89.75	89.75	89.82	89.75	79.49	79.49	90.83	10.25	10.25	32.02
		MLP	90.71	90.77	90.71	92.62	90.7	81.41	81.47	97.01	9.29	9.29	30.49
		RFC	91.61	91.64	91.61	92.77	91.61	83.22	83.25	97.39	8.39	8.39	28.96
BindingDB_IC50	ACC	DTC	94.12	94.12	94.12	94.04	94.12	88.23	88.23	94.77	5.88	5.88	24.26
		MLP	94.27	94.39	94.27	96.92	94.26	88.53	88.66	98.36	5.73	5.73	23.94
		RFC	95.40	95.41	95.40	96.42	95.39	90.79	90.81	98.97	4.60	4.60	21.46
	DC	DTC	94.11	94.11	94.11	94.1	94.11	88.22	88.22	94.8	5.89	5.89	24.27
		MLP	94.69	94.71	94.69	95.77	94.69	89.38	89.41	98.85	5.31	5.31	23.04
		RFC	95.37	95.39	95.37	96.32	95.37	90.74	90.75	98.99	4.63	4.63	21.52

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