Select a molecule -> (1) Identify all MMPs based on the most common transformations. Compare the predicted difference and the actual difference accross the MMPs
(2) Identify MMPs based on the molecule to "neutral" fragment transformation. Predict the target property for the identified molecules. Use the difference as an estimate of how much that fragment contributes to the prediction
Select a molecule -> (1) Identify all MMPs based on the most common transformations. Compare the predicted difference and the actual difference accross the MMPs (2) Identify MMPs based on the molecule to "neutral" fragment transformation. Predict the target property for the identified molecules. Use the difference as an estimate of how much that fragment contributes to the prediction