Fig 6. The weights and predicted ligand scores of the AA2AR receptor-ligand CNN model.

(A) The average weight put on each atom type in the 32 filters from the first convolutional layer of the AA2AR receptor-ligand CNN model; atom types 0–15 are from the receptor, and atom types 16–34 are from the ligand. (B) Correlation between scores predicted by the AA2AR receptor-ligand CNN model on ligands with vs. without receptor information provided. R² = 0.998.