Prediction of pKa from chemical structure using free and open-source tools

Antony Williams, Kamel Mansouri, Valery Tkachenko, Neal Cariello & Alex Korotcov
The ionization state of a chemical, reflected in pKa values, affects lipophilicity, solubility, protein binding and the ability of a chemical to cross the plasma membrane. These properties govern the pharmacokinetic parameters such as absorption, distribution, metabolism, excretion and toxicity and thus pKa is a fundamental chemical property and is used in many models of chemical toxicity. Experimentally determining pKa is not feasible for high-throughput assays. Predicting pKa is challenging and existing models have been...
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