Once our selection of 60 datasets was finished, we could automate the remaining steps. To this end, we used PubChem's REST API (representational state transfer application programming interface) to retrieve each assay as a CSV (comma-separated values) file based on its AID, downloading at most 10,000 compound rows at a time. The raw CSV files contain the Compound ID (CID) for each molecular entry, but no molecular structure information. To address this, we again used the REST API to retrieve the SMILES (simplified molecular-input line-entry system) string representation for each entry, based on the CID. Any replicate measurements present for the primary screens are aggregated by taking the mean. The resulting single dose (SD) measurements are not further processed. In contrast, for the dose response (DR) measurements the aggregation step is not necessary, as generally there are no replicates in the same bioassay. However, the DR values, which are often reported as an 'XC50' value (IC50, AC50, or EC50) or variations involving the logarithm, are always converted to the corresponding 'pXC50' value (negative logarithm of the XC50). The entire collection of 60 multi-fidelity datasets is summarised in Table , along with details specific to each dataset. These datasets cover a wide spectrum of assay technologies and endpoints, from biochemical inhibition data to phenotypic experiments on whole organisms.