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Predicting the pKa of Small Molecules

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2011

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Körner, Robert
Tetko, Igor V.

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https://doi.org/10.2174/138620711795508403
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Combinatorial chemistry & high throughput screening. Bentham Science Publ.. 2011, 14(5), pp. 307-327. ISSN 1386-2073. eISSN 1875-5402. Available under: doi: 10.2174/138620711795508403

Zusammenfassung

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 pKa of the acid dissociation constant (Ka). We survey the literature on computational methods to predict the pKa 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 pKa-specific issues such as mono- and multiprotic compounds. We discuss advantages, problems, recent progress, and challenges in the field.

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004 Informatik

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pKa, acid dissociation constant, QSPR, quantitative structure-property relationships, molecular representations, weak acid, Brønsted-Lowry theory, multiprotic, amphiprotic, compound

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ISO 690RUPP, Matthias, Robert KÖRNER, Igor V. TETKO, 2011. Predicting the pKa of Small Molecules. In: Combinatorial chemistry & high throughput screening. Bentham Science Publ.. 2011, 14(5), pp. 307-327. ISSN 1386-2073. eISSN 1875-5402. Available under: doi: 10.2174/138620711795508403
BibTex
@article{Rupp2011-06-01Predi-52458,
  year={2011},
  doi={10.2174/138620711795508403},
  title={Predicting the pKa of Small Molecules},
  number={5},
  volume={14},
  issn={1386-2073},
  journal={Combinatorial chemistry & high throughput screening},
  pages={307--327},
  author={Rupp, Matthias and Körner, Robert and Tetko, Igor V.}
}
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