Training set
|
BA prediction
|
EL prediction
|
---|
BA
|
EL
|
AUC
|
AUC 0.1
|
AUC
|
AUC 0.1
|
PPV
|
---|
DR1 BA
|
DR1 Ph
|
0.845
|
0.385
|
0.966
|
0.823
|
0.781
|
DR1 Pm
|
0.843
|
0.376
|
0.987
|
0.893
|
0.826
|
DR1 Sm
|
0.843
|
0.381
|
0.98
|
0.867
|
0.814
|
DR15 BA
|
DR15 Ph
|
0.844
|
0.288
|
0.987
|
0.908
|
0.855
|
DR15 Pm
|
0.846
|
0.294
|
0.99
|
0.917
|
0.86
|
DR51 BA
|
DR51 Ph
|
0.848
|
0.389
|
0.956
|
0.749
|
0.74
|
- Training set refers to the data set used to train the given model (BA indicated binding affinity and EL eluted ligand data). For references on the training sets names and compositions, refer to Table 1. Cross-validated performance values are reported as AUC, AUC 0.1, and PPV. For more details on these measures, refer to the “Methods” section. Note that minor variations in the BA performance values for the same molecule are due to the differences in the data partitioning in the fivefold cross-validation setup in each case