Generating 3D Molecules Conditional on Receptor Binding Sites with Deep Generative Models. (arXiv:2110.15200v2 [q-bio.QM] UPDATED)

The goal of structure-based drug discovery is to find small molecules that
bind to a given target protein. Deep learning has been used to generate
drug-like molecules with certain cheminformatic properties, but has not yet
been applied to generating 3D molecules predicted to bind to proteins by
sampling the conditional distribution of protein-ligand binding interactions.
In this work, we describe for the first time a deep learning system for
generating 3D molecular structures conditioned on a receptor binding site. We …

3d arxiv bio