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
Three sets of approved drugs with associated activity data at varying confidence levels are provided. Approved drugs are taken from DrugBank. Each drug in each set is associated with ChEMBL activity r
Chemical substance data from PubChem database. This dataset contains comprehensive chemical information including structural data, physical properties, and biological...
