Table 3. Datasets of our collected dopamine receptor multi-subtype ligands.

Ligand Group	Binding Subtypes	Number of Ligands of Subtypes	Used as Testing Dataset
Dual Subtype Ligands	D1 and D2	147	Yes
	D1 and D3	4	No
	D1 and D4	8	No
	D3 and D4	100	Yes
Triple Subtype Ligands	D1, D2 and D3	39	Yes
	D1, D3 and D4	2	No
Quadruple Subtype Ligands	D1, D2, D3 and D4	60	Yes

Four groups of this dataset were used as negative samples for testing subtype selectivity of our developed multi-label machine learning models.