Supplement WelQrate: Defining the Gold Standard in Small Molecule Drug Discovery Benchmarking T able of Contents

If taking a closer look at the MedDRA classification on the system organ level on its website, we can find a claim of "System Organ Classes (SOCs) which are groupings by aetiology (e.g. However, as claimed in the original paper, "It should be noted that we did not perform any preprocessing of our datasets, such as Tab. These datasets appear in MoleculeNet as well. As mentioned in the introduction in the main paper, there are also issues with inconsistent representations and undefined stereochemistry. We list an example for each in Figure 1 and Figure 1.