Repository for "Experimental Uncertainty in Training Data for Protein-Ligand Binding Affinity Prediction Models"ChEMBL_33.tsv contains the raw data as downloaded from ChEMBLData_Processing_ChEMBL33.ip
Crystal structure of Endothiapepsin in complex with fragment EOS102843 from ECBL-96 Descriptor: 2-(azetidin-3-yl)-1H-imidazole, ACETATE ION, DIMETHYL SULFOXIDE, ... Authors: Wollenhaupt, J, Benz, L.S,
**Author**: Dr Ivan Olier, Dr Jeremy Besnard, Dr Noureddin Sadawi, Dr Larisa Soldatova, Dr Crina Grosan, Prof Ross King, Dr Richard Bickerton, Prof Andrew Hopkins and Dr Willem van Hoorn **Source**:
aPose ranked first by molecular docking program.bPose which gave the best RMSD value compared to the crystallographic binding mode. The docking rank is shown in parentheses.cNo ligand poses were obtai
