Data pre-processing. ALDH1, PKM2 and VDR were downloaded from LIT-PCBA 36 (accessed on August 2023 at ). SMILES strings were canonicalized using RDkit 48 v. 2022.09.5, after which non-unique SMILES strings and molecules that could not be "kekulized" or featurized (see Molecule featurization) were omitted. All molecules were randomly shuffled. Data was randomly split into a screening library (training set) containing 100,000 molecules and test set, containing 20,000 molecules (Table ).