Structure-based drug design with equivariant diffusion models
Arne Schneuing, Charles Harris, Yuanqi Du, Kieran Didi, Arian Jamasb, Ilia Igashov, Weitao Du, Carla Gomes, Tom L. Blundell, Pietro Lio, Max Welling, Michael Bronstein, Bruno Correia · 2024
Read Structure-based drug design with equivariant diffusion models by Arne Schneuing, Charles Harris, Yuanqi Du, Kieran Didi, Arian Jamasb, Ilia Igashov, Weitao Du, Carla Gomes, Tom L. Blundell, Pietro Lio, Max Welling, Michael Bronstein, Bruno Correia (2024) in the Tower of Babel, a free online library of public-domain works preserved in clean, searchable text. No sign-up. The full text is served as a plain-text file at a predictable URL, where text is present: https://antarctic-labs.com/tower-of-babel/pmc-11659159.txt.
Description
Arne Schneuing and co-authors present a diffusion model that designs drug molecules to fit a chosen protein pocket, in work published in 2024. Most design tools each handle one narrow task and need fresh training per task. Their model treats design as generating a three dimensional molecule under conditions.
The model respects the geometry of rotations and reflections, so generated shapes stay physically sensible. One trained model handled several jobs: fresh design, tuning known molecules, designing against unwanted targets, and filling in partial structures. Extra constraints steered candidates toward better computed scores. The authors present the single model design as a flexible base for drug discovery work.
Catalog record
| CREATOR | Arne Schneuing, Charles Harris, Yuanqi Du, Kieran Didi, Arian Jamasb, Ilia Igashov, Weitao Du, Carla Gomes, Tom L. Blundell, Pietro Lio, Max Welling, Michael Bronstein, Bruno Correia |
|---|---|
| YEAR | 2024 |
| COLLECTION | PAPERS |
| FORMAT | TXT |
| FILE SIZE | 71 KB |
| VERSION | 1.0 |
| LICENSE | CC BY 4.0 |
| RIGHTS | CC BY |
| SOURCE | Europe PMC |