Prediction of Ligand Binding Affinity and Orientation of Xenoestrogens to the Estrogen Receptor by Molecular Dynamics Simulations and the Linear Interaction Energy Method

Journal of Medicinal Chemistry

Volumn 47, Issue 4, 2004, Pages 1018-1030

  Van Lipzig, Marola M H ^a   Ter Laak, Antonius M ^a   Jongejan, Aldo ^a   Vermeulen, Nico P E ^a   Wamelink, Mirjam ^a   Geerke, Daan ^a   Meerman, John H N ^a  

^a VU UNIVERSITY AMSTERDAM   (Netherlands)

Author keywords

[No Author keywords available]

Indexed keywords

5,11 DIETHYL 5,6,11,12 TETRAHYDROCHRYSENE 2,8 DIOL; APIGENIN; CHLORDECONE; DAIDZEIN; DIETHYLSTILBESTROL; EQUOL; ESTROGEN DERIVATIVE; ESTROGEN RECEPTOR; ESTROGEN RECEPTOR ALPHA; POLYCYCLIC AROMATIC HYDROCARBON; PROGESTERONE; UNCLASSIFIED DRUG;

ANALYTIC METHOD; ARTICLE; BINDING AFFINITY; CARCINOGENESIS; COMPUTER AIDED DESIGN; DRUG DESIGN; ENTHALPY; ESTROGEN ACTIVITY; LIGAND BINDING; LINEAR INTERACTION ENERGY; MATHEMATICAL MODEL; MOLECULAR DYNAMICS; MOLECULAR RECOGNITION; REPRODUCTION; SIMULATION;

ANIMALS; BINDING, COMPETITIVE; COMPUTER SIMULATION; DRUG DESIGN; ESTROGEN RECEPTOR ALPHA; ESTROGENS; FEMALE; HYDROGEN BONDING; LIGANDS; MODELS, MOLECULAR; PROTEIN ISOFORMS; RADIOLIGAND ASSAY; RECEPTORS, ESTROGEN; SHEEP; THERMODYNAMICS; UTERUS; WATER; XENOBIOTICS;

EID: 0842304419     PISSN: 00222623     EISSN: None     Source Type: Journal    
DOI: 10.1021/jm0309607     Document Type: Article

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