Features and data used in regression models to estimate pKMg and ΔfS∘

For estimation of pK_Mg, we included a total of 140 data points (Table S1, tab 5) and 128 molecular descriptors as features for regression models. The molecular descriptors included magnesium binding groups identified from existing pK_Mg data (Table S1, tab 8), the charge of the compound excluding any magnesium binding groups, sums of partial charge and numbers of different types of atoms, and several additional molecular descriptors from ChemAxon and RDkit. For estimation of Δ_fS^∘, we included 762 data points (Table S1, tab 3) and 195 features including group decompositions, sums of partial charge and numbers of different types of atoms, and molecular descriptors from ChemAxon and RDkit. The molecular descriptors of compound were estimated with Calculator Plugins, Marvin 16.11.21, 2016, ChemAxon (http://www.chemaxon.com) and RDKit: open-source cheminformatics (http://www.rdkit.org). The full list of molecular descriptors used can be found in Table S1, tab 15.