Table 1 Parameters explored when the binding pocket has been defined
Argument | Description | Values explored |
|---|---|---|
exhaustiveness | Number of Monte Carlo chains | 4, 8, 16 |
autobox_add | Increase size of binding box | 2, 4, 6, 8 |
num_modes | Number of output conformations | 9, 100 |
num_mc_saved | Number of conformations saved from each Monte Carlo chain | 20, 40, 60, 80, 100 |
min_rmsd_filter | Minimum RMSD to filter saved poses | 0.5, 1.0, 1.5 |
cnn_rotation | Number of rotations of data to show the CNN | 0, 1, 5, 10, 20 |