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

7 citations · 7 across the 2 of their papers we have counts for

collaborators

2 papers

cs.LG2022★ 7 cited

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

Andrew D. McNaughton, Mridula S. Bontha, Carter R. Knutson +2

Efficient design and discovery of target-driven molecules is a critical step in facilitating lead optimization in drug discovery. Current approaches to develop molecules for a targ…

stat.ML2021

Decoding the Protein-ligand Interactions Using Parallel Graph Neural Networks

Carter Knutson, Mridula Bontha, Jenna A. Bilbrey +1

Protein-ligand interactions (PLIs) are fundamental to biochemical research and their identification is crucial for estimating biophysical and biochemical properties for rational th…