
Graph Neural Networks (GNN) with hierarchical explainability provide accurate multi-target screening in drug discovery.


coremsg

hierarchical-graph-explainability-for-molecular-moieties-in-drug-discovery


Hierarchical Graph Explainability for Molecular Moieties in Drug Discovery



Combining 3D molecular generation with optimization frameworks for improved drug design.



Structure-Based Drug Design with 3D Molecular Generative Pre-training and Sampling



Incorporating decomposed priors improves diffusion model performance for drug design.



Decomposed Priors Enhance Drug Design Diffusion Models
