Modeling of the inhibition of the intermediate-conductance Ca2+-activated K+ Channel (IKCa1) by some triarylmethanes using quantum chemical properties derived from Ab initio calculations

QSAR and Combinatorial Science

Volumn 27, Issue 7, 2008, Pages 866-875

  Fernández, Michael ^a,b   Caballero, Julio ^c  

^a UNIVERSITY OF MATANZAS   (Cuba)

^b KYUSHU INSTITUTE OF TECHNOLOGY   (Japan)

^c UNIVERSIDAD DE TALCA   (Chile)

Author keywords

Ab initio calculations; GA PLS; IKCa1 channel inhibitors; QSAR; Quantum chemical properties; Triarylmethanes; WHIM descriptors

Indexed keywords

CHEMICAL PROPERTIES; ELECTRONIC PROPERTIES; GENETIC ALGORITHMS; MOLECULAR ORBITALS; ORBITAL CALCULATIONS;

AB INITIO CALCULATIONS; CHANNEL INHIBITOR; GENETIC ALGORITHM-PARTIAL LEAST SQUARES; IKCA1 CHANNEL INHIBITOR; MOLECULAR DESCRIPTORS; QSAR; QUANTUM CHEMICAL; QUANTUM CHEMICAL PROPERTY; TRIARYLMETHANE; WEIGHTED HOLISTIC INVARIANT MOLECULAR DESCRIPTOR;

LEAST SQUARES APPROXIMATIONS;

CALCIUM ACTIVATED POTASSIUM CHANNEL; CLOTRIMAZOLE; METHANE; POTASSIUM CHANNEL BLOCKING AGENT; PYRIDO[2,3 D]PYRIMIDIN 7 ONE DERIVATIVE; PYRIMIDINE DERIVATIVE; UNCLASSIFIED DRUG;

AB INITIO CALCULATION; ANALYTIC METHOD; ARTICLE; CHEMICAL BINDING; CHEMICAL MODEL; DRUG STRUCTURE; GENETIC ALGORITHM; INHIBITION KINETICS; ION CONDUCTANCE; PARTIAL LEAST SQUARES REGRESSION; PREDICTION; PRIORITY JOURNAL; VALIDATION PROCESS;

EID: 54949118329     PISSN: 1611020X     EISSN: 16110218     Source Type: Journal    
DOI: 10.1002/qsar.200760157     Document Type: Article

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