Figure . The main steps of assembling a multi-fidelity HTS dataset from the corresponding primary and confirmatory screens, which might be reported in the same or different PubChem assays. Firstly, the SMILES strings for each molecule are loaded into RDKit, which removes invalid structures. This procedure is followed by a number of filtering steps that ensure a high-quality data collection for drug discovery and machine learning projects, including selecting only the largest fragments, removing stereoisomers, and removing electric charges. Finally, missing DR values in the confirmatory assay are set to a default value corresponding to the minimum activity ('pXC50') observed in the project.