Publikation: Estimation of Acid Dissociation Constants Using Graph Kernels
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2010
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Molecular Informatics. Wiley. 2010, 29(10), pp. 731-740. ISSN 1868-1743. eISSN 1868-1751. Available under: doi: 10.1002/minf.201000072
Zusammenfassung
The biopharmaceutical profile of a compound depends directly on the dissociation constants of its acidic and basic groups. We estimate these constants using kernel ridge regression and graph kernels. The performance of our approach is similar to that of a semi-empirical model (Tehan et al, QSAR & Comb. Sci. 21(5): 457-472, 473-485) based on frontier electron theory, but uses only the annotated structure graph. In particular, no structure optimization is necessary. We discuss advantages and shortcomings of our approach.
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004 Informatik
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pKa, Acid dissociation constant, Graph kernel, Kernel ridge regression, QSPR
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RUPP, Matthias, Robert KÖRNER, Igor V. TETKO, 2010. Estimation of Acid Dissociation Constants Using Graph Kernels. In: Molecular Informatics. Wiley. 2010, 29(10), pp. 731-740. ISSN 1868-1743. eISSN 1868-1751. Available under: doi: 10.1002/minf.201000072BibTex
@article{Rupp2010-10-11Estim-52136,
year={2010},
doi={10.1002/minf.201000072},
title={Estimation of Acid Dissociation Constants Using Graph Kernels},
number={10},
volume={29},
issn={1868-1743},
journal={Molecular Informatics},
pages={731--740},
author={Rupp, Matthias and Körner, Robert and Tetko, Igor V.}
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<dcterms:abstract xml:lang="eng">The biopharmaceutical profile of a compound depends directly on the dissociation constants of its acidic and basic groups. We estimate these constants using kernel ridge regression and graph kernels. The performance of our approach is similar to that of a semi-empirical model (Tehan et al, QSAR & Comb. Sci. 21(5): 457-472, 473-485) based on frontier electron theory, but uses only the annotated structure graph. In particular, no structure optimization is necessary. We discuss advantages and shortcomings of our approach.</dcterms:abstract>
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