no code implementations • 5 Apr 2022 • Seung-gu Kang, Jeffrey K. Weber, Joseph A. Morrone, Leili Zhang, Tien Huynh, Wendy D. Cornell
Proteins in complex with small molecule ligands represent the core of structure-based drug discovery.
no code implementations • 19 Jul 2021 • Seung-gu Kang, Joseph A. Morrone, Jeffrey K. Weber, Wendy D. Cornell
The application of deep learning to generative molecule design has shown early promise for accelerating lead series development.
no code implementations • 7 Oct 2019 • Joseph A. Morrone, Jeffrey K. Weber, Tien Huynh, Heng Luo, Wendy D. Cornell
We develop a deep learning model for binding mode prediction that uses docking ranking as input in combination with docking structures.