Fig. 9
From: Learning protein-ligand binding affinity with atomic environment vectors
Visualization of a the norm of the gradient of the predicted binding affinity with respect to atomic coordinates, and b the atomic contributions to the total binding affinity for a small molecule inhibitor bound to HIV type 1 integrase (PDB ID 3ZT2). Ligand contributions go from orange (negative) to blue (positive) while protein contributions go from red (negative) to green (positive); white represents the zero