FDA Optimization Dataset 1 This is a subset of the list of FDA-approved drugs in the ZINC15 FDA dataset. Molecules were kept if they had 3-55 heavy atoms and consisted only of elements H, C, N, O, F, P, S, Cl, Br, I and B. We retained multiple protonation and tautomer states in the database, but did not generate any additional ones. Generation of up to 20 conformers per molecule led to 6,675 conformers for the 1,038 structures.