Figure 5.

Predictions from models trained on KinCo better recapitulate the biophysics of binding. (A) Distribution of Spearman’s rank correlation between model predictions and pose deviations from the crystal structure (RMSD) for all kinase-compound pairs with a crystal structure in the test set. Spearman’s rank correlation (Rho) was calculated between model predictions and poses within a 10-Å root-mean-squared-deviation (RMSD) from the crystal structure. (B) Model predictions on poses deviating from the crystal structure. Predictions on the docked poses of a representative kinase-compound complex with high affinity (PDBID: 5DIA).