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. 2020 Nov 26;10(70):42938–42952. doi: 10.1039/d0ra08209k

Information on the outliers in the dual-RBF model.

No. CAS or ChemBL Experiment Predict M W maxHbint6 R = −0.51 EE_Dt R = −0.42 ATSC1s R = +0.42 nHBa R = −0.56
817a CHEMBL3427786 −6.8539 −6.0352 712.93 3.6324 709.7827 −9.5150 13
819a CHEMBL3616777 −6.6990 −5.9318 721.92 5.0184 709.7827 −4.4795 13
837a CHEMBL3616783 −6.3979 −5.6671 735.95 4.9984 709.7827 −4.1317 13
940a CHEMBL3427789 −5.1062 −5.8193 726.96 3.6047 709.7827 −9.2161 13
951a CHEMBL583371 −4.5850 −5.3381 693.85 4.4860 591.003 −13.8958 10
1401a CHEMBL256598 −5.7696 −6.5720 506.56 8.8025 446.434 −6.3583 9
1407a CHEMBL252470 −5.6990 −6.5329 418.50 8.3255 353.036 0.2125 6
297b CHEMBL3287845 −6.3010 −5.1109 168.20 1.4294 65.8150 −0.1271 3
a

Outliers in the training set.

b

Outliers in the test set; MW: molecular weight; R: correlation coefficient; nHBa ranges from 0 to 37, ATSC1s ranges from −64.4300 to 7.6843, EE_Dt ranges from 10.7425 to 709.7827, and maxHbint6 ranges from 0 to 10.2700.