. 2019 Nov 20;7:782. doi: 10.3389/fchem.2019.00782

Table 2.

RMSE calculated using multiple settings for all baseline methods.

Dataset	Setting	Method/reference of results
		KronRLS	SimBoost	DeepDTA	PADME-EFP	PADME-GC	WideDTA
Davis (K_d)	s1	0.608^* 0.61562^ 0.57294^*	0.247 0.53103^** 0.48197^*	0.5109	0.43219	0.43225	0.5119
	s2	0.84048^*	N/A	N/A	0.78535	0.80644	N/A
	s3	0.65964^*	N/A	N/A	0.56005	0.57840	N/A
Metz (K_i)	s1	0.562^**0.78128^	0.1660 0.58154^*	N/A	0.55293	0.59926	N/A
	s2	0.78429^*	N/A	N/A	0.71170	0.74292	N/A
	s3	0.89889^*	N/A	N/A	0.79154	0.81893	N/A
KIBA	s1	0.620^* 0.64109^ 0.65664^*	0.204 0.47117^** 0.46888^*	0.4405	0.43214	0.418691	0.42308
	s2	0.70243^*	N/A	N/A	0.60201	0.62029	N/A
	s3	0.68111^*	N/A	N/A	0.61677	0.62345	N/A
ToxCast	s1	N/A	N/A	N/A	0.40563	0.40779	N/A
	s2	N/A	N/A	N/A	0.4485	0.44502	N/A
	s3	N/A	N/A	N/A	0.48698	0.49439	N/A

The star symbols denote results that are not self-reported, i.e., the single star

indicates that PADME reported the other methods results, double stars

^**

indicates that DeepDTA reported the other methods results, and the triple stars

^***

indicates that SimBoost reported the other methods results. Missing data are indicated with N/A. The best values for each setting are indicated in bold font.