Ligand Based HQSAR Analysis of CRTh2 Antagonists

목차 (Table of Contents)

• Abstract
• 1. Introduction
• 2. Materials and Methods
• 2.1. Data Set
• 2.2. HQSAR
• 3. Results and Discussion
• 3.1. HQSAR Analysis
• 3.2. HQSAR Contribution Map Analysis
• 4. Conclusion
• References

참고문헌 (Reference)

1 R. Pettipher, "Update on the development of antagonists of chemoattractant receptor-homologous molecule expressed on Th2Cells(CRTH2). From lead optimization to clinical proof-of-concept in asthma and allergic rhinitis" 55 : 2915-2931, 2012

2 K. J. Abhishek, "Three-dimensional Qsar study of 2, 4-disubstituted-phenoxy acetic acid derivatives as a Crth2 receptor antagonist : Using the K-nearest neighbor method" 3 : 147-158, 2008

3 D. Bonafoux, "Thienopyrrole acetic acids as antagonists of the CRTH2receptor" 21 : 1861-1864, 2011

4 R. Pettipher, "The roles of the prostaglandin D2receptors DP1 and CRTH2 in promoting allergic responses" 153 : 191-199, 2008

5 M. A. Avery, "Structureactivity relationships of the antimalarial agent artemisinin. 6. The development of predictive in vitro potency models using CoMFA and HQSAR methodologies" 45 : 292-303, 2002

6 T. Ulven, "Novel CRTH2 antagonists : a review of patents from 2006 to 2009" 20 : 1505-1530, 2010

7 J. Pothier, "Novel 2-(2-(benzylthio)-1H-benzo[d]imidazol-1-yl)acetic acids : Discovery and hit-to-lead evolution of a selective CRTh2 receptor antagonist chemotype" 22 : 4660-4664, 2012

8 T. W. Heritage, "Molecular hologram QSAR. In rational drug design" American Chemical Society 719 : 212-, 2000

9 A. N. Hata, "Identification of determinants of ligand binding affinity and selectivity in the prostaglandin D2 receptor CRTH2" 280 : 32442-32451, 2005

10 D. A. Winker, "Holographic QSAR of benzodiazepines" 17 : 224-231, 1998

11 Tripos Sybyl, "HQSAR manual"

12 W. Tong, "Evaluation of quantitative structureactivity relationship methods for large-scale prediction of chemicals binding to the estrogen receptor" 38 : 669-677, 1998

13 T. N. Birkinshaw, "Discovery of potent CRTh2(DP2) receptor antagonists" 16 : 4287-4290, 2006

14 N. Kaila, "Discovery of isoquinolinone indole acetic acids as antagonists of chemoattractant acceptor homologous molecule expressed on Th2 Cells(CRTH2)for the treatment of allergic inflammatory diseases" 57 : 1299-1322, 2014

15 S. Crosignani, "Discovery of a new class of potent, selective, and orally bioavailable CRTH2(DP2)receptor antagonists for the treatment of allergic inflammatory diseases" 51 : 2227-2243, 2008

16 R. D. Cramer, "Comparative molecular field analysis(CoMFA), 1. Effect of shape on binding of steroids to carrier proteins" 110 : 5959-5967, 1988

17 C. L. Waller, "A comparative QSAR study using CoMFA, HQSAR, and FRED/SKEYS paradigms for estrogen receptor binding affinities of structurally diverse compounds" 44 : 758-765, 2004