CNN Deep Affinity prediction
MGLTools-1.5.6/TensorFlow1.2/AutoDock Vina/RDKit2015.09.1
Assumed pH 7.4
Molecules were generated using RDKit2015.09.1 and Vina was used to dock them.
Affinity predictions were computed using a convoluted deep neural network (CNN) trained on structural data labeled with affinity values,
using the poses generated by Vina as input.
No