3 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…
physics.chem-ph2021
Geometric Deep Learning on Molecular Representations
Kenneth Atz, Francesca Grisoni, Gisbert Schneider
Geometric deep learning (GDL), which is based on neural network architectures that incorporate and process symmetry information, has emerged as a recent paradigm in artificial inte…
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…