In-house Python scripts based on Openeye’s OEToolkit (Openeye, Santa Fe, USA) were used for compound manipulation and calculating descriptors for the number of heavy atoms, hydrogen-bond donors and acceptors, ring systems, and rotatable bonds. SD files provided by the suppliers were converted into SMILES strings. Protonation and tautomeric states of the compounds were standardised based on predefined substructure patterns to remove duplicates. In silico ADME parameters were calculated using ADMEnsa Interactive (BioFocus DPI, Saffron Walden, UK). Sybyl (Tripos, St. Louis, USA) was used to calculate ClogP values. Compounds containing groups that are charged at physiological pH were neutralised before calculating ClogP values. The ClogP values obtained for compounds where converted to clogD values by equation 1 and a pKa of four was assumed for acetyl-sulfonamides, a pKa of five for carboxylic acids and tetrazoles, a pKa of six for aromatic thiols, and a pKa of nine for amines.
Compounds and their descriptors were stored in a MySQL database and visualised using Vida and the Ogham package (Openeye).
Compounds and their descriptors were stored in a MySQL database and visualised using Vida and the Ogham package (Openeye).
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