Combinatorial × computational × cheminformatics (C3) approach to characterization of congeneric libraries of organic pollutants

Journal of Chemical Information and Modeling

Volumn 52, Issue 11, 2012, Pages 2902-2909

  Haranczyk, MacIej ^a   Urbaszek, Piotr ^b   Ng, Esmond G ^a   Puzyn, Tomasz ^b  

^a LAWRENCE BERKELEY NATIONAL LABORATORY   (United States)

^b UNIVERSITY OF GDA SK   (Poland)

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL ANALYSIS; LIBRARIES; QUANTUM CHEMISTRY; RISK ASSESSMENT;

COMBINATORIAL GENERATIONS; EXPERIMENTAL CHARACTERIZATION; MOLECULAR DESCRIPTORS; PERSISTENT ORGANIC POLLUTANTS; QUANTITATIVE STRUCTURE-PROPERTY RELATIONSHIP MODELS; SEMIEMPIRICAL LEVELS; STRUCTURAL SIMILARITY; SUBSTITUTION PATTERNS;

ORGANIC POLLUTANTS;

BROMINATED HYDROCARBON; CHLORINATED HYDROCARBON;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; CLASSIFICATION; ENVIRONMENTAL MONITORING; HUMAN; MOLECULAR LIBRARY; POLLUTANT; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM THEORY;

ENVIRONMENTAL MONITORING; ENVIRONMENTAL POLLUTANTS; HUMANS; HYDROCARBONS, BROMINATED; HYDROCARBONS, CHLORINATED; MODELS, CHEMICAL; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; QUANTUM THEORY; SMALL MOLECULE LIBRARIES;

EID: 84870032368     PISSN: 15499596     EISSN: 1549960X     Source Type: Journal    
DOI: 10.1021/ci300289b     Document Type: Article

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