Table 9 Effect of data balancing.

Dataset	Data Balancing	Model	Accuracy	Precision	Sensitivity	Specificity	F1score	Kappa	MCC	ROC-AUC	MAE	MSE	RMSE
BindingDB_Kd	No	DTC	92.84	92.70	92.84	96.30	92.76	51.91	51.93	76.97	7.16	7.16	26.76
		MLP	94.15	93.73	94.15	97.63	93.89	58.10	58.43	88.84	5.85	5.85	24.18
		RFC	94.64	94.10	94.64	98.63	94.12	58.17	59.67	93.17	5.36	5.36	23.16
	GAN	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
BindingDB_Ki	No	DTC	84.26	84.24	84.26	89.81	84.25	56.01	56.01	80.51	15.74	15.74	39.67
		MLP	84.45	83.73	84.45	92.53	83.90	53.79	54.19	87.68	15.55	15.55	39.44
		RFC	87.22	86.86	87.22	93.20	86.97	63.03	63.18	91.49	12.78	12.78	35.75
	GAN	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
BindingDB_IC50	No	DTC	89.74	89.71	89.74	94.14	89.73	55.52	55.52	80.79	10.26	10.26	32.03
		MLP	89.94	89.18	89.94	95.78	89.44	52.33	52.79	89.34	10.06	10.06	31.72
		RFC	91.99	91.57	91.99	96.54	91.71	63.03	63.30	93.41	8.01	8.01	28.30
	GAN	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

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