MolLedger: An Additive Graph Neural Network with Chemically Grounded ADME Attributions

Optimizing absorption, distribution, metabolism, and excretion (ADME) is an important part of small molecule drug discovery.

Optimizing absorption, distribution, metabolism, and excretion (ADME) is an important part of small molecule drug discovery. Many machine learning models have been built to predict ADME properties to facilitate this optimization process, but explaining model predictions is…