2 code implementations • 14 Aug 2023 • Charles Harris, Kieran Didi, Arian R. Jamasb, Chaitanya K. Joshi, Simon V. Mathis, Pietro Lio, Tom Blundell
Deep generative models for structure-based drug design (SBDD), where molecule generation is conditioned on a 3D protein pocket, have received considerable interest in recent years.
2 code implementations • 24 Oct 2022 • Arne Schneuing, Charles Harris, Yuanqi Du, Kieran Didi, Arian Jamasb, Ilia Igashov, Weitao Du, Carla Gomes, Tom Blundell, Pietro Lio, Max Welling, Michael Bronstein, Bruno Correia
Here we show how a single pre-trained diffusion model can be applied to a broader range of problems, such as off-the-shelf property optimization, explicit negative design, and partial molecular design with inpainting.