Computer-aided de novo ligand design and docking/molecular dynamics study of Vitamin D receptor agonists

Journal of Molecular Modeling

Volumn 18, Issue 1, 2012, Pages 203-212

  Shen, Xiu Long ^a   Takimoto Kamimura, Midori ^b   Wei, Jing ^a   Gao, Qing Zhi ^a  

^a TIANJIN UNIVERSITY   (China)

^b TEIJIN LTD   (Japan)

Author keywords

De novo design; Molecular docking; Molecular dynamics; VDR agonist; Vitamin D

Indexed keywords

BENZENE; COLECALCIFEROL; DIAMINE DERIVATIVE; LIGAND; NAPHTHALENE; PYRIMIDINE DERIVATIVE; UNCLASSIFIED DRUG; VITAMIN D; VITAMIN D RECEPTOR; VITAMIN D RECEPTOR AGONIST;

ARTICLE; AUTOMATION; COMPUTER AIDED DESIGN; DRUG BINDING SITE; DRUG DESIGN; DRUG RECEPTOR BINDING; ENERGY; FORCE; HYDROPHOBICITY; MOLECULAR DOCKING; MOLECULAR DYNAMICS; MOLECULAR INTERACTION; MOLECULAR MECHANICS; PRIORITY JOURNAL; RECEPTOR AFFINITY; SIMULATION; VALIDATION PROCESS;

BINDING SITES; COMPUTER SIMULATION; DRUG DESIGN; LIGANDS; MODELS, MOLECULAR; MOLECULAR DYNAMICS SIMULATION; RECEPTORS, CALCITRIOL; STRUCTURE-ACTIVITY RELATIONSHIP; VITAMIN D;

EID: 84856240651     PISSN: 16102940     EISSN: 09485023     Source Type: Journal    
DOI: 10.1007/s00894-011-1066-8     Document Type: Article

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