Estimation of acid dissociation constants using graph kernels

Molecular Informatics

Volumn 29, Issue 10, 2010, Pages 731-740

  Rupp, Matthias ^a   Körner, Robert ^a   Tetko, Igor V ^a  

^a INSTITUTE OF EPIDEMIOLOGY   (Germany)

Author keywords

Acid dissociation constant; Graph kernel; Kernel ridge regression; pKa; QSPR

Indexed keywords

COMPUTATIONAL CHEMISTRY; DISSOCIATION; STRUCTURAL OPTIMIZATION;

ACID DISSOCIATION CONSTANTS; ACIDIC GROUPS; BASIC GROUPS; BIOPHARMACEUTICALS; DISSOCIATION CONSTANT; GRAPH KERNELS; KERNEL RIDGE REGRESSIONS; PERFORMANCE; PKA; QSPR;

REGRESSION ANALYSIS;

ARTICLE; DISSOCIATION CONSTANT; ELECTROPHILICITY; KERNEL METHOD; MOLECULAR MODEL; PKA; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM THEORY;

EID: 78650213242     PISSN: 18681743     EISSN: 18681751     Source Type: Journal    
DOI: 10.1002/minf.201000072     Document Type: Article

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