To calculate Vina and SASA features, you should install mgltools, msms and a modified version of AutoDock Vina. To obatin deltaVinaRF predicted scores, you should also install R and its randomForest ...
I have this idea of a communal brain.” David Baker, PhD, told me as I sat in his office at the University of Washington (UW) ...
YuelPocket is a deep learning model based on graph neural networks for predicting protein-ligand binding sites. The model operates in two distinct modes: Create a file named wandb_api_key.txt in the ...
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