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Open Access Green as soon as Postprint is submitted to ZB.
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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Publication type
Article: Journal article
Document type
Scientific Article
Keywords
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
Journal
Molecular Informatics
Quellenangaben
Volume: 29,
Issue: 10,
Pages: 731-741
Series
Suceeded QSAR & Combinatorial Science
Publisher
Wiley
Publishing Place
Weinheim
Non-patent literature
Publications
Reviewing status
Peer reviewed