E(3)-Invariant Graph Neural Networks

Guided docking as a data generation approach facilitates structure-based machine learning on kinases

Drug discovery pipelines nowadays rely on machine learning models to explore and evaluate large chemical spaces. While including 3D …

@article{backenkohlerGuidedDockingAsA2024,
 author = {Michael Backenköhler and Joschka Groß and Verena Wolf and Andrea Volkamer},
 doi = {10.1021/acs.jcim.4c00055},
 journal = {Journal of Chemical Information and Modeling (JCIM)},
 month = {5},
 number = {10},
 pages = {4009-4020},
 publisher = {ACS Publications, Washington DC},
 title = {Guided docking as a data generation approach facilitates structure-based machine learning on kinases},
 url = {https://pubs.acs.org/doi/10.1021/acs.jcim.4c00055},
 volume = {64},
 year = {2024}
}