Table 3. Results of graphDelta Evaluation on the Data Set Used for FEP and MM-PBSA Evaluation (graphDelta, 2000 Epochs, Multi Task)^a.

	graphDelta		Kdeep		RF-score		FEP or MM-PBSA
subset	r	RMSE	r	RMSE	r	RMSE	r	RMSE
p38	0.64	1.56	0.36	1.57	0.48	0.9	0.6	1.03
PTP1B	0.46	1.22	0.58	0.93	0.26	0.9	0.80	1.22
thrombin	0.39	0.74	0.58	0.44	0.08	0.71	0.71	0.93
Tyk2	0.17	1.08	0.05	1.23	0.41	0.94	0.89	0.93
Bace	0.65	0.78	–0.06	0.84	–0.14	0.65	0.78	1.03
CDK2	0.19	1.94	0.69	1.26	–0.23	1.05	0.48	0.91
JNK1	0.33	1.53	0.69	1.18	0.61	0.5	0.85	1.00
MCL1	0.22	1.12	0.34	1.04	0.52	0.99	0.77	1.41
AMPA	0.39	1.37	0.74	1.32	0.38	1.71	0.78	0.62
average	0.35	1.31	0.41	1.07	0.26	0.92	0.75	1.00

^aBold font is used to stress the best correlation coefficient and RMSE for the selected data set. MM-PBSA data are provided for AMPA receptor ligands, while FEP data are provided for other targets.