Structure-based Drug Design with Equivariant Diffusion Models. (arXiv:2210.13695v1 [q-bio.BM])

Structure-based drug design (SBDD) aims to design small-molecule ligands that
bind with high affinity and specificity to pre-determined protein targets.
Traditional SBDD pipelines start with large-scale docking of compound libraries
from public databases, thus limiting the exploration of chemical space to
existent previously studied regions. Recent machine learning methods approached
this problem using an atom-by-atom generation approach, which is
computationally expensive. In this paper, we formulate SBDD as a 3D-conditional
generation problem and present DiffSBDD, an E(3)-equivariant 3D-conditional
diffusion model …

arxiv bio design diffusion diffusion models drug design