1 code implementation • 14 Aug 2023 • Jos Torge, Charles Harris, Simon V. Mathis, Pietro Lio
Scaffold hopping is a drug discovery strategy to generate new chemical entities by modifying the core structure, the \emph{scaffold}, of a known active compound.
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.
1 code implementation • 24 May 2023 • Chaitanya K. Joshi, Arian R. Jamasb, Ramon Viñas, Charles Harris, Simon Mathis, Alex Morehead, Pietro Liò
Computational RNA design tasks are often posed as inverse problems, where sequences are designed based on adopting a single desired secondary structure without considering 3D geometry and conformational diversity.
2 code implementations • 24 Oct 2022 • Arne Schneuing, Yuanqi Du, Charles Harris, Arian Jamasb, Ilia Igashov, Weitao Du, Tom Blundell, Pietro Lió, Carla Gomes, Max Welling, Michael Bronstein, Bruno Correia
Structure-based drug design (SBDD) aims to design small-molecule ligands that bind with high affinity and specificity to pre-determined protein targets.