Comma separated values with zincid, smiles, dock score (kcal/mol), heavy atom count for a docking calculation against the dopamine D4 receptor. To be published in nature: Lyu et. al.
Dataset OverviewThis dataset contains protein-ligand binding affinity data organized into training and validation sets, along with supporting files for sequence alignment and temporal splitting experi
The database contains molecular models saved in the Protein Data Bank .pdb and .sdf format, taking into account their optimal location after docking to the bitter taste receptor molecule TAS2R13Additi
Docking score of identified phytochemical compounds and standard drug (acarbose) in the binding site of α-glucosidase (5NN8) computed via Autodock vina software.
