BioinformaticsJournal of Chemical Information and ModelingPeer-reviewed
Enabling automatic generation of protein-ligand complex datasets with atomistic detail
Torben Gutermuth, Emanuel S. R. Ehmki, Florian Flachsenberg…·Matthias Rarey
The paper introduces StrAcTable, an automatically generated dataset of protein-ligand complexes with detailed annotations, enabling efficient training and validation of structure-based molecular design methods.
DOI 10.1021/acs.jcim.6c00150