Frazier N. Baker

Generating Developable 3D Molecules via Pocket-Conditioned Diffusion and Property-Aware Optimization

Ruoxi Gao, Jiangweizhi Peng, Ziqi Chen, Frazier N. Baker, David C. Kombo, John L. Kane, et al.

Drug discovery and development is time-consuming and resource-intensive, motivating computational approaches such as diffusion models for de novo drug design. Many such models follow the structure-based drug design (SBDD) paradigm, generating molecules to fit a target binding poc…Read more