1 citations · 5 across the 10 of their papers we have counts for
4 papers · 1 filter
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…
Geometric learning of the conformational dynamics of molecules using dynamic graph neural networks
Michael Hunter Ashby, Jenna A. Bilbrey
We apply a temporal edge prediction model for weighted dynamic graphs to predict time-dependent changes in molecular structure. Each molecule is represented as a complete graph in…
Evening the Score: Targeting SARS-CoV-2 Protease Inhibition in Graph Generative Models for Therapeutic Candidates
Jenna Bilbrey, Logan Ward, Sutanay Choudhury +2
We examine a pair of graph generative models for the therapeutic design of novel drug candidates targeting SARS-CoV-2 viral proteins. Due to a sense of urgency, we chose well-valid…
Benchmarking Deep Graph Generative Models for Optimizing New Drug Molecules for COVID-19
Logan Ward, Jenna A. Bilbrey, Sutanay Choudhury +2
Design of new drug compounds with target properties is a key area of research in generative modeling. We present a small drug molecule design pipeline based on graph-generative mod…