Nature

Interaction-constrained 3D molecular generation using a diffusion model enables structure-based pharmacophore modeling for drug design

A key challenge in structure-based drug design is generating three-dimensional molecules while preserving essential protein-ligand interactions. We propose DiffPharma, a structure-based pharmacophore ...
Nature

Structural and free energy landscape analysis for the discovery of antiviral compounds targeting the cap-binding domain of influenza polymerase PB2

Influenza poses a significant threat to global health, with the ability to cause severe epidemics and pandemics. The polymerase basic protein 2 (PB2) of the influenza virus plays a crucial role in the ...