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Predicting the pKa of small molecules.
Comb. Chem. High Throughput Screen. 14, 307-327 (2011)
The biopharmaceutical profile of a compound depends directly on the dissociation constants of its acidic and basic groups, commonly expressed as the negative decadic logarithm pK(a) of the acid dissociation constant (K(a)). We survey the literature on computational methods to predict the pK(a) of small molecules. In this, we address data availability (used data sets, data quality, proprietary versus public data), molecular representations (quantum mechanics, descriptors, structured representations), prediction methods (approaches, implementations), as well as pK(a)-specific issues such as mono-and multiprotic compounds. We discuss advantages, problems, recent progress, and challenges in the field.
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Publication type Article: Journal article
Document type Scientific Article
Keywords pK(a); acid dissociation constant; QSPR; quantitative structure-property relationships; density-functional theory; quantum-chemical parameters; aliphatic carboxylic-acids; free-energy calculations; principles-based method; ab-initio calculations; in-silico prediction; network-based qspr; aqueous-solution; organic-compounds