Premium
Estimation of Acid Dissociation Constants Using Graph Kernels
Author(s) -
Rupp Matthias,
Körner Robert,
Tetko Igor V.
Publication year - 2010
Publication title -
molecular informatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.481
H-Index - 68
eISSN - 1868-1751
pISSN - 1868-1743
DOI - 10.1002/minf.201000072
Subject(s) - computer science , graph , dissociation (chemistry) , chemistry , computational chemistry , data mining , theoretical computer science
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.