Manipulating In-House Designed Drug Databases For The Prediction Of pH-Dependent Aqueous Drug Solubility

Malcolm J. D’Souza, Ghada J. AlAbed, Melissa Earley, Natalia Roberts, Fady J. Gerges


Chemical, pharmacokinetic, and pharmacodynamics properties are available in the package inserts of every Food and Drug Administration (FDA) approved prescription drug, including all available chemotherapy drugs. These inserts follow a specific format imposed by the FDA. Whether chemotherapy drugs are administered via the parenteral route or alimentary tract, a significant factor affecting their bioavailability, elimination, and consequently, the drug’s effectiveness and potency, is its state of aqueous solubility. Water solubility has always lent itself poorly to the different predictive and experimental measures employed in the determination of a useful quantitative assessment. In this project, we first built a chemical structure-based searchable database for 85 FDA approved chemotherapy drugs and then used Bio-Rad’s KnowItAll® Informatics suite to focus on the drugs pH-dependent water solubility prediction. We compared the predicted values for water solubility to the available values reported in the drug inserts, testing the practical utility and the predictive ability of our model in reporting such a clinically relevant, underreported pharmacokinetic parameter. A relational cancer drug database (MySQL) was created to further facilitate analysis and/or prediction of a chemotherapy compound’s missing pharmacokinetic properties.

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