3D-QSAR studies on a class of IKK-2 inhibitors with GALAHAD used to develop molecular alignment models

QSAR and Combinatorial Science

Volumn 27, Issue 9, 2008, Pages 1113-1119

  Long, Wei ^a   Liu, Peixun ^a   Li, Qi ^a   Xu, Yang ^a   Gao, Jing ^a  

^a INSTITUTE OF RADIATION MEDICINE   (China)

Author keywords

3D QSAR; CoMFA; CoMSIA; GALAHAD; IKK 2 inhibitors; Molecular alignment

Indexed keywords

ALIGNMENT; COMPUTATIONAL CHEMISTRY; MOLECULAR GRAPHICS; MOLECULES; STATISTICAL METHODS; THREE DIMENSIONAL COMPUTER GRAPHICS;

3D-QSAR; COMPARATIVE MOLECULE FIELD ANALYSE; COMPARATIVE MOLECULE SIMILARITY INDEX ANALYSE; FIELD ANALYSIS; GENETIC ALGORITHM WITH LINEAR ASSIGNMENT OF HYPERMOLECULAR ALIGNMENT OF DATASET; IKB KINASE-2 INHIBITOR; INDEX ANALYSIS; LINEAR ASSIGNMENT; QSAR STUDIES; SIMILARITY INDICES;

GENETIC ALGORITHMS;

AMIDE; I KAPPA B KINASE; I KAPPA B KINASE 2 INHIBITOR; I KAPPA B KINASE INHIBITOR; THIOPHENE; THIOPHENE DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; COMPARATIVE MOLECULAR FIELD ANALYSIS; COMPARATIVE MOLECULAR SIMILARITY INDICES ANALYSIS; CONTROLLED STUDY; CORRELATION COEFFICIENT; DRUG STRUCTURE; ENZYME INHIBITION; GENETIC ALGORITHM; GENETIC ALGORITHM WITH LINEAR ASSIGNMENT OF HYPERMOLECULAR ALIGNMENT OF DATASETS; IC 50; IN VITRO STUDY; MOLECULAR MODEL; PHARMACOPHORE; PREDICTOR VARIABLE; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; STRUCTURE ANALYSIS; THREE DIMENSIONAL QUANTITATIVE STRUCTURE ACTIVITY RELATION;

EID: 57349090902     PISSN: 1611020X     EISSN: 16110218     Source Type: Journal    
DOI: 10.1002/qsar.200730163     Document Type: Article

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