The structure files of the focused libraries were obtained from different chemical vendors. The 11 chemical libraries are summarized in Table that briefly describes each set and the number of compounds before and after data curation. The number of compounds after data curation was 53,443, in total. The chemical structures were curated using the open-source cheminformatics toolkit RDKit, version 2021.03.2 (www.rdkit.org). Data curation was performed using an established protocol. Briefly, compounds with valence errors or any chemical element other than H, B, C, N, O, F, Si, P, S, Cl, Se, Br, and I were deleted. Stereochemistry information was removed because not all compounds in datasets have it defined. Compounds with multiple components were split, and the largest component was retained. The remaining compounds were neutralized and reionized to generate a canonical tautomer subsequently. Duplicated compounds were deleted. <Table 1 here >