The equilibrium between charged and neutral species has an important impact on a wide variety of properties relevant to pharmaceutical and agrochemical compound design and development. The accurate prediction of the pKa of any centre in a molecule would be of value in all stages of research from synthetic planning to biological activity and on to formulation and delivery. We will present our efforts to model the pKa of any hydrogen in a compound, based on <i>ab initio</i> density functional theory, semi empirical Hamiltonians and empirical quantitative structure activity relationships. We will compare these approaches and illustrate how they can be combined to balance speed, accuracy and transferability.<br/>

Combining quantum and QSAR methods for prediction of acid dissociation constants

253rd National Meeting (2017)

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