The dissociation of a proton from a heteroatom has a significant influence on the charge distribution and interactions of a molecule, influencing many important molecular properties which include pharmacokinetic (PK) attributes such as solubility, tissue or cellular distribution and permeability. The ability to predict the likelihood 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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pKa prediction using quantum mechanics and machine learning
- Рет қаралды 106
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