Quantitative structure-activity relationship for cyclic imide derivatives of protoporphyrinogen oxidase inhibitors: A study of quantum chemical descriptors from density functional theory

Journal of Chemical Information and Computer Sciences

Volumn 44, Issue 6, 2004, Pages 2099-2105

  Wan, Jian ^a   Zhang, Li ^a   Yang, Guangfu ^a   Zhan, Chang Guo ^b  

^a CENTRAL CHINA NORMAL UNIVERSITY   (China)

^b University of Kentucky   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTATIONAL COSTS; DENSITY FUNCTIONAL THEORY (DFT); HIGHEST OCCUPIED MOLECULAR ORBITAL (HOMO); LOWEST UNOCCUPIED MOLECULAR ORBITAL (LUMO);

CARRIER CONCENTRATION; DESCRIBING FUNCTIONS; FUNCTIONAL ASSESSMENT; OPTIMIZATION; QUANTUM EFFICIENCY; STRUCTURE (COMPOSITION);

CORROSION INHIBITORS;

OXIDOREDUCTASE; PROTOPORPHYRINOGEN OXIDASE;

ARTICLE; CHEMICAL STRUCTURE; COMPUTER SIMULATION; DRUG ANTAGONISM; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM THEORY;

COMPUTER SIMULATION; MODELS, MOLECULAR; MOLECULAR STRUCTURE; OXIDOREDUCTASES ACTING ON CH-CH GROUP DONORS; PROTOPORPHYRINOGEN OXIDASE; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; QUANTUM THEORY;

EID: 10044249049     PISSN: 00952338     EISSN: None     Source Type: Journal    
DOI: 10.1021/ci049793p     Document Type: Article

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