cnn_csar
gnina Nov 21 2016.
NA
remove waters, rdkit for conformer generation
--exhaustiveness 50 --seed 0 --num_modes 20
Default smina docking. Docked to 7 highest resolution co-crystals + apo.
Rescored all poses with a CNN model trained using pose prediction data from CSAR.
gnina -r ../receptors/${i}.pdb -l fxr_docked_${i}.sdf.gz --score_only --cnn_scoring --cnn_model ~/git/models/refmodel3/refmodel3.model --cnn_weights ~/git/models/refmodel3/weights/depth3_csar_allfolds.0_iter_10000.caffemodel -o fxr_cnn_csar_${i}.sdf.gz --seed 0