101 citations · 145 across the 6 of their papers we have counts for
3 papers · 1 filter
DiffHopp: A Graph Diffusion Model for Novel Drug Design via Scaffold Hopping
Jos Torge, Charles Harris, Simon V. Mathis +1
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. This approach pres…
Benchmarking Generated Poses: How Rational is Structure-based Drug Design with Generative Models?
Charles Harris, Kieran Didi, Arian R. Jamasb +4
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.…
gRNAde: Geometric Deep Learning for 3D RNA inverse design
Chaitanya K. Joshi, Arian R. Jamasb, Ramon Viñas +5
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 confo…