Table 3.

Compounds Selected for BChE and AChE in vitro Testing by Model.

Algorithm	Compound	BChE	esBChE RP	Solubility Score	ADME/Tox Score
		RP
Contrastive Learning	CPI6990	0.86	0.90	0.93	8.98
	CPI6991	0.84	0.80	0.98	9.04
	CPI7066	0.75	0.98	0.65	7.92
	CPI7067	0.83	0.89	0.80	8.47
	CPI7073	0.86	0.89	0.75	8.44
	CPI7076	0.97	0.96	0.76	8.78
	CPI7077	0.97	0.76	0.92	9.32
	CPI7078	0.85	0.86	0.69	8.31
Deep Learning	CPI6989	0.92	0.84	0.93	9.77
	CPI7001	0.88	0.99	0.81	9.23
	CPI7069	0.80	0.82	0.67	8.30
	CPI7071	0.75	0.80	0.76	7.22
	CPI7072	0.89	0.92	0.77	8.46
	CPI7074	0.85	0.92	0.92	8.51
	CPI7075	0.85	0.78	0.79	7.73
Random Forest	CPI7003	0.90	0.87	0.88	9.17
	CPI7068	0.95	1.00	0.69	8.88
	CPI7070	0.76	0.86	0.71	7.27
	CPI7079	0.89	0.76	0.90	8.49
	CPI7080	0.88	0.95	0.87	9.05