Dataset OverviewThis dataset contains protein-ligand binding affinity and structure data of PocketAffDB.Go to https://doi.org/10.6084/m9.figshare.27966819 for the training dataset of LigUnity.Structur
Computational chemists use structure-based drug design and molecular dynamics of drug/protein complexes which require an accurate description of the conformational space of drugs. Organic chemists use
Two macromolecular X-ray diffraction datasets were collected that correspond to co-crystal and soaking experiments with the same ligand and protein. X-ray diffraction images were collected at the Aust
