#protein-kinase News & Analysis

Structure-Aware Compound-Protein Affinity Prediction via Graph Neural Networks with Group Lasso Regularization

Researchers developed an explainable graph neural network framework that uses group lasso regularization to predict compound-protein affinity and identify critical molecular substructures in drug discovery. The approach leverages activity-cliff molecule pairs to improve predictions for tyrosine-protein kinases and other targets, demonstrating enhanced interpretability and accuracy in molecular property prediction.