Bond-based 3D-chiral linear indices: Theory and QSAR applications to central chirality codification

Journal of Computational Chemistry

Volumn 29, Issue 15, 2008, Pages 2500-2512

  Castillo Garit, Juan A ^a,b   Marrero Ponce, Yovani ^a,b   Torrens, Francisco ^b   García Domenech, Ramón ^b   Romero Zaldivar, Vicente ^a  

^a CENTRAL UNIVERSITY OF LAS VILLAS   (Cuba)

^b UNIVERSITY OF VALENCIA   (Spain)

Author keywords

receptor antagonist; 3D QSAR; Angiotesin converting enzyme inhibitor; Binding affinity steroid; Non stochastic and stochastic bond based 3D chiral linear indices

Indexed keywords

BENCHMARKING; BINDING ENERGY; CHIRALITY; ENANTIOMERS; ENZYME ACTIVITY; ENZYMES; STEREOCHEMISTRY; SULFUR COMPOUNDS;

3D-QSAR; ANGIOTESIN-CONVERTING ENZYME INHIBITOR; BINDING AFFINITY STEROID; CHEMICAL STRUCTURES; CHIRAL DRUGS; COMBINATORIAL LIBRARIES; COMPARATIVE MOLECULAR FIELD ANALYSES; CONVERTING ENZYMES; CORRECTION FACTORS; DATA SETS; DESCRIPTORS; DRUG DESIGNS; HYDROXYPHENYL; INHIBITORY ACTIVITIES; MOLECULAR MOMENTS; MOLECULAR QUANTUM SIMILARITIES; MOLECULAR SURFACES; MOLECULAR SYMMETRIES; NON-STOCHASTIC AND STOCHASTIC BOND-BASED 3D-CHIRAL LINEAR INDICES; PHARMACOLOGICAL PROPERTIES; QUANTITATIVE STRUCTURE ACTIVITIES;

THREE DIMENSIONAL;

DIPEPTIDYL CARBOXYPEPTIDASE INHIBITOR; INDOLE DERIVATIVE; PERINDOPRILAT; PIPERIDINE DERIVATIVE; SIGMA OPIATE RECEPTOR;

ARTICLE; CHEMICAL MODEL; CHEMISTRY; COMBINATORIAL CHEMISTRY; COMPARATIVE STUDY; DRUG ANTAGONISM; DRUG DESIGN; METABOLISM; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STATISTICS; STEREOISOMERISM; THERMODYNAMICS;

ANGIOTENSIN-CONVERTING ENZYME INHIBITORS; COMBINATORIAL CHEMISTRY TECHNIQUES; DRUG DESIGN; INDOLES; MODELS, CHEMICAL; PIPERIDINES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; RECEPTORS, SIGMA; STEREOISOMERISM; STOCHASTIC PROCESSES; THERMODYNAMICS;

EID: 55349137410     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.20964     Document Type: Article

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