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Predicting pKa Using a Combination of Quantum and Machine Learning Methods

Thursday, 01 August 2019 14:22
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Peter Hunt

This poster was presented at the 12th International ISSX Meeting, 28-31 July 2019

Peter Hunt, Layla Hosseini-Gerami, Tomas Chrien, Matthew Segall

The dissociation of a proton from a heteroatom has a significant impact on the charge distribution and interactions of a molecule. These influence many important molecular properties, including binding to target and off-target proteins, absorption, distribution, metabolism and excretion (ADME) and pharmacokinetic (PK) properties such as solubility, tissue or cellular distribution and permeability. Therefore, the ability to predict the propensity of a molecule to lose or gain a proton in water is crucial for the development of new chemical entities with desirable PK, ADME and binding properties.

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