Mridula Bontha

3D-Scaffold: Deep Learning Framework to Generate 3D Coordinates of Drug-like Molecules with Desired Scaffolds

James B. Brown, Rhema M. James, Neeraj Kumar, 2021, bioRxiv.

Decoding the protein–ligand interactions using parallel graph neural networks pdf

Jenna A. Bilbrey, Neeraj Kumar, Carter Knutson, 2021, Scientific Reports.

3D-Scaffold: Deep Learning Framework to Generate 3D Coordinates of Drug-like Molecules with Desired Scaffolds

N. Gebauer, Rhema M. James, Neeraj Kumar, 2021, bioRxiv.

De novo design of protein target specific scaffold-based Inhibitors via Reinforcement Learning

Neeraj Kumar, Carter Knutson, Mridula Bontha, 2022, ArXiv.