2 papers
physics.chem-ph2022
Structure-based drug design with geometric deep learning
Clemens Isert, Kenneth Atz, Gisbert Schneider
Structure-based drug design uses three-dimensional geometric information of macromolecules, such as proteins or nucleic acids, to identify suitable ligands. Geometric deep learning…
cs.AI2020
Drug discovery with explainable artificial intelligence
José Jiménez-Luna, Francesca Grisoni, Gisbert Schneider
Deep learning bears promise for drug discovery, including advanced image analysis, prediction of molecular structure and function, and automated generation of innovative chemical e…