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Estimation of acid dissociation constants using graph kernels.

Mol. Inform. 29, 731-741 (2010)
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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Publikationstyp Artikel: Journalartikel
Dokumenttyp Wissenschaftlicher Artikel
Schlagwörter pKa; Acid dissociation constant; Graph kernel; Kernel ridge regression; QSPR; MOLECULAR-ORBITAL METHODS; PK(A) PREDICTION; PHENOLS; DESCRIPTORS; DERIVATIVES; SIMILARITY; TOXICITY
ISSN (print) / ISBN 1868-1743
e-ISSN 1868-1751
Zeitschrift Molecular Informatics
Quellenangaben Band: 29, Heft: 10, Seiten: 731-741 Artikelnummer: , Supplement: ,
Reihe Suceeded QSAR & Combinatorial Science
Verlag Wiley-VCH
Verlagsort Weinheim
Begutachtungsstatus