Kumar, Neeraj [Pacific Northwest National Laboratory]

PNNL-CompBio/3D_Scaffold

A domain-aware generative framework that takes 3D coordinates of the molecule and scaffold as an input and generates 3D coordinates of novel therapeutic candidates as an output while preserving the desired scaffolds. We show that our model generates predominantly valid, unique, novel, and experimentally synthesizable molecules that have drug-like properties similar to the molecules in the training set