Table 4 Experimental results in the unknown drug data sets from Kiba

DeepDTA

0.5437

0.3605

GraphDTA

0.4950

0.2953

SAGDTA

0.6237

0.2311

MGraphDTA

0.4667

0.3766

Our method (\(\lambda _{\text{ atom } }=0\))

0.7311

0.2039

Our method (\(\lambda _{\text{ atom } }=0.5\))

0.4331

0.2831

Our method (\(\lambda _{\text{ atom } }=1.0\))

0.4582

0.3906

Our method (\(\lambda _{\text{ atom } }=2.0\))

0.6067

0.1781