Fig. 8
From: ChemInformatics Model Explorer (CIME): exploratory analysis of chemical model explanations
UMAP projection of kinase inhibitor fragments. Colored points correspond to fragments found in molecules that bind in the front pocket. Gray points correspond to fragments found in molecules that bind in other kinase pockets. Left: projection based on the latent space generated by a deep learning model, colored according to the predicted solubility. Right: projection based on the ECFP fingerprint representation.