2D QSAR of PPARγ agonist binding and transactivation.

Research output: Journal contributionsJournal articlesResearchpeer-review

Authors

Multilinear QSAR models are developed for the largest and most diverse set of PPARγ agonists treated hitherto. Binding of these small molecules to the human nuclear receptor PPARγ is described by models that are built on simple 2D molecular descriptors and nevertheless are of good quality and predictive power (e.g., 144 compounds, 10 descriptors, r 2 = 0.79, r cv 2 = 0.76). The models presented are thoroughly validated by crossvalidation, randomization experiments, bootstrapping, and training set/test set partitioning. They may therefore be helpful in the design of new antidiabetic drug candidates. For gene transactivation, the functional activity of the agonists, a corresponding model for a similarly diverse compound set is of somewhat lower statistical quality.

Original languageEnglish
JournalBioorganic & Medicinal Chemistry
Volume14
Issue number15
Pages (from-to)5178-5195
Number of pages18
DOIs
Publication statusPublished - 01.08.2006
Externally publishedYes

Recently viewed

Publications

  1. The Upcycle
  2. Effects of Chronic Static Stretching on Maximal Strength and Muscle Hypertrophy
  3. Experimental and Numerical Investigation of the Forming Zone in Dieless Wire Drawing Process of Thin Biometallic Wires
  4. For the good of the people: establishing public value creation as an objective for sustainable entrepreneurship policy
  5. Precipitation Kinetics of AA6082: An Experimental and Numerical Investigation
  6. Loopdiver
  7. Uncovering ecosystem service bundles through social preferences
  8. „Das ewig Dauernde in uns“. Immanenz und Transzendenz in Stifters Nachsommer
  9. Innovativeness and initiative as mediators between achievement orientation and venture performance
  10. Evaluation and sustaining factors of machidukuri groups organized in relation with the 'hope plan'
  11. The link between audit committees, corporate governance quality and firm performance
  12. Comparing U.S. and German Cost Accounting Methods
  13. Taking Stock
  14. "Wer sieht was?" und "Wer berührt wen?"
  15. Photochemistry of 2,2', 4,4', %,5'-hexabde (BDE-153) in THF and adsorbed on SiO2
  16. A hypersingular integral equation for the floating body problem
  17. The recent double paradigm shift in restoration ecology
  18. LCSA in the regions - state of the art, mainstreaming conditions and upscaling approaches
  19. Design of a Master of Science Sustainable Chemistry
  20. A holistic approach to expatriate management
  21. Context, contexts and appropriateness
  22. Mythos
  23. It's Not What You Know, It's How You Use It
  24. Demarcating New Borders: Transnational Migration and New Educational Governance