Predicting pKa by molecular tree structured fingerprints and PLS

Journal of Chemical Information and Computer Sciences

Volumn 43, Issue 3, 2003, Pages 870-879

  Xing, Li ^a,b   Glen, Robert C ^a,c   Clark, Robert D ^a  

^a TRIPOS INC   (United States)

^b PFIZER INC   (United States)

^c UNIVERSITY OF CAMBRIDGE   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR DESCRIPTORS;

ACIDS; ALGORITHMS; DRUG PRODUCTS; MOLECULAR STRUCTURE; PROTONS; STATISTICAL METHODS;

CHEMICAL ENGINEERING;

AMINE; CARBOXYLIC ACID; HETEROCYCLIC COMPOUND; IMIDAZOLE DERIVATIVE; PROTON; PYRIDINE DERIVATIVE;

ALGORITHM; ARTICLE; BIOAVAILABILITY; CHEMICAL MODEL; CHEMISTRY; COMPUTER SIMULATION; FACTUAL DATABASE; FORECASTING; KINETICS; PH; REGRESSION ANALYSIS;

ALGORITHMS; AMINES; BIOLOGICAL AVAILABILITY; CARBOXYLIC ACIDS; COMPUTER SIMULATION; DATABASES, FACTUAL; FORECASTING; HETEROCYCLIC COMPOUNDS; HYDROGEN-ION CONCENTRATION; IMIDAZOLES; KINETICS; LEAST-SQUARES ANALYSIS; MODELS, CHEMICAL; PROTONS; PYRIDINES;

EID: 0038512085     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci020386s     Document Type: Article

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