A quantum chemical study on a set of non-imidazole H3 antihistamine molecules

Journal of Molecular Graphics and Modelling

Volumn 28, Issue 7, 2010, Pages 657-663

  da Costa, Edson Barbosa ^a   Trsic, Milan ^a  

^a UNIVERSITY OF SÃO PAULO   (Brazil)

Author keywords

Antihistamine; H3 receptor; Molecular orbitals; Non imidazole compounds; QSAR

Indexed keywords

ANTIHISTAMINE; BINDING AFFINITIES; DESCRIPTORS; ELECTRONIC DENSITY; ELECTRONIC STRUCTURAL PROPERTIES; ELECTROPHILICITY; ELECTROSTATIC POTENTIALS; ENERGY VALUE; EXPLORATORY DATA ANALYSIS; HARTREE-FOCK METHODS; HIERARCHICAL CLUSTERS; HIGHEST OCCUPIED MOLECULAR ORBITAL; LOWEST UNOCCUPIED MOLECULAR ORBITAL; MOLECULAR ORBITAL CALCULATIONS; NEGATIVE CHARGE; NITROGEN ATOM; PARTIAL LEAST SQUARES; PLS REGRESSION; PRINCIPAL COMPONENTS; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIPS; QUANTUM CHEMICAL STUDIES; TRAINING SETS;

BINDING ENERGY; CHEMICAL BONDS; DYES; MOLECULAR MODELING; MOLECULAR ORBITALS; MOLECULES; SULFUR COMPOUNDS;

PRINCIPAL COMPONENT ANALYSIS;

ANTIHISTAMINIC AGENT; HISTAMINE H3 RECEPTOR; IMIDAZOLE;

ARTICLE; BINDING AFFINITY; CHEMICAL STRUCTURE; CONTROLLED STUDY; EXTERNAL VALIDITY; PARTIAL LEAST SQUARES REGRESSION; PRINCIPAL COMPONENT ANALYSIS; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; QUANTUM CHEMISTRY; STATISTICAL ANALYSIS; STRUCTURE ANALYSIS;

CLUSTER ANALYSIS; HISTAMINE H3 ANTAGONISTS; IMIDAZOLES; LEAST-SQUARES ANALYSIS; PIPERIDINES; PRINCIPAL COMPONENT ANALYSIS; QUANTUM THEORY; THERMODYNAMICS;

EID: 76549102467     PISSN: 10933263     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.jmgm.2010.01.003     Document Type: Article

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