Retrain diffusion model Shepherd for Drug Design
Published:
Time: 2025
Location: Penn State University
Supervisor: Philip Hanoian
Skills: PyTorch, Diffusion Models, Model Training
This project explores the application of the Shepherd diffusion model to the specialized domain of Boron-containing drug design. By adapting diffusion architectures to account for the unique electrostatic and shape properties of Boron, I aim to generate novel molecular structures that optimize pharmacophore matching, facilitating the discovery of bioisosteric drug candidates with enhanced therapeutic potential.