Web: http://arxiv.org/abs/2110.15200

Jan. 27, 2022, 2:11 a.m. | Matthew Ragoza, Tomohide Masuda, David Ryan Koes

cs.LG updates on arXiv.org arxiv.org

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 deep models

Engineering Manager, Machine Learning (Credit Engineering)

@ Affirm | Remote Poland

Sr Data Engineer

@ Rappi | [CO] Bogotá

Senior Analytics Engineer

@ GetGround | Porto

Senior Staff Software Engineer, Data Engineering

@ Galileo, Inc. | New York City or Remote

Data Engineer

@ Atlassian | Bengaluru, India

Data Engineer | Hybrid (Pune)

@ Velotio | Pune, Maharashtra, India