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.
Structure based protein and small molecule generation using EGNN and diffusion models: A comprehensive review
1 Pith paper cite this work. Polarity classification is still indexing.
1
Pith paper citing it
fields
cs.LG 1years
2025 1verdicts
CONDITIONAL 1representative citing papers
citing papers explorer
-
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.