Adding common-plus-uncommon substructure masks and group lasso or sparse group lasso losses to activity-cliff GNNs improves per-target pIC50 prediction and attribution consistency on six tyrosine kinases.
DTI-Voodoo: Machine learning over interaction networks and ontology-based background knowledge predicts drug–target interactions
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Structure-Aware Compound-Protein Affinity Prediction via Graph Neural Networks with Group Lasso Regularization
Adding common-plus-uncommon substructure masks and group lasso or sparse group lasso losses to activity-cliff GNNs improves per-target pIC50 prediction and attribution consistency on six tyrosine kinases.