A combined molecular modeling study on a series of pyrazole/isoxazole based human Hsp90α inhibitors

Journal of Molecular Modeling

Volumn 17, Issue 12, 2011, Pages 3241-3250

  Yang, Ying ^a   Liu, Huanxiang ^b   Du, Juan ^a   Qin, Jin ^a   Yao, Xiaojun ^a,b  

^a LANZHOU UNIVERSITY   (China)

^b LANZHOU UNIVERSITY   (China)

Author keywords

Alignment; CoMFA; CoMSIA; Hsp90 inhibitors; Molecular docking; Pharmacophore model

Indexed keywords

HEAT SHOCK PROTEIN 90 ALPHA INHIBITOR; HEAT SHOCK PROTEIN 90 INHIBITOR; ISOXAZOLE; PYRAZOLE; UNCLASSIFIED DRUG;

ARTICLE; BINDING AFFINITY; CHEMICAL INTERACTION; CONFORMATION; CRYSTAL STRUCTURE; HYDROPHOBICITY; MOLECULAR DOCKING; MOLECULAR MODEL; PHARMACOPHORE; PRIORITY JOURNAL; QUANTITATIVE STRUCTURE ACTIVITY RELATION; VALIDATION STUDY;

BINDING SITES; COMPUTER SIMULATION; HSP90 HEAT-SHOCK PROTEINS; HUMANS; HYDROGEN BONDING; HYDROPHOBIC AND HYDROPHILIC INTERACTIONS; ISOXAZOLES; MODELS, CHEMICAL; MODELS, MOLECULAR; MOLECULAR CONFORMATION; NEOPLASMS; PROTEIN BINDING; PYRAZOLES; QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP; THERMODYNAMICS;

EID: 84855706141     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-011-1011-x     Document Type: Article

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