Barlow Twins deep neural network for advanced 1D drug–target interaction prediction

Table 2 Benchmarking BarlowDTI against other models using Koh et al. splits [16]

Dataset	Split	Model	ROC AUC	PR AUC
BioSNAP	Unseen protein	BarlowDTI	0.9572	0.9679
		DrugBAN [16, 44]	0.7327	0.7971
		PSICHIC [16]	0.8819	0.9071
		STAMP-DPI [16, 45]	0.8372	0.8738
		XGBoost	0.8506	0.8794
	Random split	BarlowDTI	0.9718	0.9755
		DrugBAN [16, 44]	0.9089	0.9159
		PSICHIC [16]	0.9246	0.9226
		STAMP-DPI [16, 45]	0.8993	0.9056
		XGBoost	0.9146	0.9242
	Unseen ligand	BarlowDTI	0.9666	0.9706
		DrugBAN [16, 44]	0.8775	0.8843
		PSICHIC [16]	0.9019	0.9030
		STAMP-DPI [16, 45]	0.8902	0.8915
		XGBoost	0.8909	0.9026
BindingDB	Unseen protein	BarlowDTI	0.6939	0.5791
		DrugBAN [16, 44]	0.6523	0.5295
		PSICHIC [16]	0.7537	0.6241
		STAMP-DPI [16, 45]	0.6828	0.5735
		XGBoost	0.6460	0.5233
	Random split	BarlowDTI	0.9640	0.9513
		DrugBAN [16, 44]	0.9640	0.9539
		PSICHIC [16]	0.9503	0.9280
		STAMP-DPI [16, 45]	0.9318	0.9085
		XGBoost	0.9582	0.9462
	Unseen ligand	BarlowDTI	0.9456	0.9263
		DrugBAN [16, 44]	0.9409	0.9188
		PSICHIC [16]	0.9264	0.8975
		STAMP-DPI [16, 45]	0.9027	0.8683
		XGBoost	0.9374	0.9141
Human	Unseen protein	BarlowDTI	0.9630	0.9693
		DrugBAN [16, 44]	0.9298	0.9417
		PSICHIC [16]	0.9503	0.9595
		STAMP-DPI [16, 45]	0.8563	0.8748
		XGBoost	0.8961	0.9171
	Random split	BarlowDTI	0.9917	0.9905
		DrugBAN [16, 44]	0.9841	0.9753
		PSICHIC [16]	0.9861	0.9840
		STAMP-DPI [16, 45]	0.9659	0.9582
		XGBoost	0.9813	0.9782
	Unseen ligand	BarlowDTI	0.9346	0.9348
		DrugBAN [16, 44]	0.9459	0.9387
		PSICHIC [16]	0.9500	0.9371
		STAMP-DPI [16, 45]	0.9156	0.8980
		XGBoost	0.9391	0.9337

Performance was evaluated against three established benchmarks, and the mean of the BarlowDTI performance of five replicates are presented. All other metrics are taken from Koh et al. Best result per benchmark and split is highlighted in bold. Koh et al. does not present replicates or sample-correlated predictions [16]

ISSN: 1758-2946