Table 2.

Performance of algorithms to classify drug–target interactions

Algorithm	GraphDTI dataset		PubChem Bioassay dataset
	Random-split	Cluster-based
GraphDTI	0.999 ±0.0004	0.996 ±0.0036	0.939
EnsemDT	0.924 ±0.0903	0.824 ±0.0972	0.597
EnsemKRR	0.977 ±0.0029	0.885 ±0.0365	0.488
RLS-Kron	0.976 ±0.0035	0.834 ±0.0393	0.465
Vina	0.534 ±0.0044	0.551 ±0.0372	–

The Area Under the Curve (AUC) measures the classification performance against the GraphDTI dataset, cross-validated with random-split and cluster-based protocols, and the PubChem Bioassay dataset containing unseen data