Table 1. Distinct Configurations of Convolutional Layers Respond Differentially to Mechanisms of Molecular Recognitiona.
layer configuration | test ROC AUC |
---|---|
l→l→l→l→l→l | 0.67 |
lr→lr→lr→lr→lr→lr | 0.91 |
l→l→r→l→r→l | 0.91 |
l→l→r→l→r→l→r→l | 0.92 |
Test AUC for distinct convolutional layer configurations in ANPR. Test AUCs were computed from classifying poses obtained from self-docking on the PDBbind data set Uniprot split.