7 citations · 11 across the 3 of their papers we have counts for
3 papers · 1 filter
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…
Artificial Intelligence based Autonomous Molecular Design for Medical Therapeutic: A Perspective
Rajendra P. Joshi, Neeraj Kumar
Domain-aware machine learning (ML) models have been increasingly adopted for accelerating small molecule therapeutic design in the recent years. These models have been enabled by s…
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…