Structure-based drug design with equivariant diffusion models

Schneuing, Arne; B. Harris, Charles; Du, Yuanqi; Didi, Kieran; R. Jamasb, Arian; Igashov, Ilia; Du, Weitao; P. Gomes, Carla; L. Blundell, Tom; Lió, Píetro; Welling, Max; M. Bronstein, Michael; E. Correia, Bruno

doi:10.1038/s43588-024-00737-x

Public

Structure-based drug design with equivariant diffusion models

Published in Nature Computational Science • Dec 9, 2024

Authors:

Arne Schneuing

Charles B. Harris

Yuanqi Du

Abstract

Structure-based drug design (SBDD) aims to design small-molecule ligands that bind with high affinity and specificity to pre-determined protein targets. Generative SBDD methods leverage structural data of drugs with their protein targets to propose new drug candidates. However, most existing methods...

Subject

Equivariant map

Diffusion

Computer science

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