Predicting the pKa of small molecules

Combinatorial Chemistry and High Throughput Screening

Volumn 14, Issue 5, 2011, Pages 307-327

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

^a INSTITUTE OF EPIDEMIOLOGY   (Germany)

^b TECHNISCHE UNIVERSITÄT BERLIN   (Germany)

^c UNIVERSITY OF CALIFORNIA   (United States)

Author keywords

pKa; Acid dissociation constant; QSPR; Quantitative structure property relationships.

Indexed keywords

ABSORPTION; ARTICLE; ARTIFICIAL NEURAL NETWORK; CHEMICAL PHENOMENA; COMPUTER PROGRAM; DATA ANALYSIS; DIFFUSION; DISSOCIATION CONSTANT; DRUG DEVELOPMENT; ELECTRONICS; EXCRETION; HYDROGEN BOND; IONIZATION; KERNEL METHOD; MACHINE LEARNING; MATHEMATICAL MODEL; METABOLISM; METHODOLOGY; PARTICLE SIZE; PKA; PRIORITY JOURNAL; PROTON TRANSPORT; QUANTITATIVE ANALYSIS; QUANTUM MECHANICS; SOLVATION; STATISTICAL ANALYSIS; STRUCTURE ANALYSIS; TAUTOMERIC SHIFT; THERMODYNAMICS; ARTIFICIAL INTELLIGENCE; CHEMICAL STRUCTURE; CHEMISTRY; PH; QUANTUM THEORY; REVIEW;

DRUG;

ARTIFICIAL INTELLIGENCE; DIFFUSION; HYDROGEN-ION CONCENTRATION; MOLECULAR STRUCTURE; NEURAL NETWORKS (COMPUTER); PHARMACEUTICAL PREPARATIONS; QUANTUM THEORY; SOFTWARE; THERMODYNAMICS;

EID: 79955711312     PISSN: 13862073     EISSN: None     Source Type: Journal    
DOI: 10.2174/138620711795508403     Document Type: Article

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