Refine
Document Type
- Doctoral Thesis (4)
- Article (2)
Has Fulltext
- yes (6)
Is part of the Bibliography
- no (6)
Keywords
- Virtual Screening (6) (remove)
Institute
- Biochemie und Chemie (3)
- Biowissenschaften (3)
- Pharmazie (1)
For a virtual screening study, we introduce a combination of machine learning techniques, employing a graph kernel, Gaussian process regression and clustered cross-validation. The aim was to find ligands of peroxisome-proliferator activated receptor gamma (PPAR-y). The receptors in the PPAR family belong to the steroid-thyroid-retinoid superfamily of nuclear receptors and act as transcription factors. They play a role in the regulation of lipid and glucose metabolism in vertebrates and are linked to various human processes and diseases. For this study, we used a dataset of 176 PPAR-y agonists published by Ruecker et al. ...