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cs.LG2022
Dynamic Molecular Graph-based Implementation for Biophysical Properties Prediction
Carter Knutson, Gihan Panapitiya, Rohith Varikoti +1
Neural Networks (GNNs) have revolutionized the molecular discovery to understand patterns and identify unknown features that can aid in predicting biophysical properties and protei…
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…