A 3D Generative Model for Structure-Based Drug Design. (arXiv:2203.10446v2 [q-bio.BM] UPDATED)

We study a fundamental problem in structure-based drug design -- generating
molecules that bind to specific protein binding sites. While we have witnessed
the great success of deep generative models in drug design, the existing
methods are mostly string-based or graph-based. They are limited by the lack of
spatial information and thus unable to be applied to structure-based design
tasks. Particularly, such models have no or little knowledge of how molecules
interact with their target proteins exactly in 3D space. …

arxiv bio design drug design