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Homology Model Adjustment and Ligand Screening with a Pseudoreceptor of the Human Histamine H4 Receptor |
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| Authors: | Yusuf Tanrikulu Ewgenij Proschak Dr. Tim Werner Tim Geppert Nickolay Todoroff Alexander Klenner Tim Kottke Kerstin Sander Erich Schneider Dr. Roland Seifert Prof. Dr. Holger Stark Prof. Dr. Timothy Clark Prof. Dr. Gisbert Schneider Prof. Dr. |
| Affiliation: | 1. Chem‐ and Bioinformatics LiFF/ZAFES/CMP, Johann Wolfgang Goethe University, Siesmayerstr. 70, 60323 Frankfurt a.M. (Germany), Fax: (+49)?69‐798‐24880;2. Institute of Pharmaceutical Chemistry LiFF/ZAFES/CMP, Johann Wolfgang Goethe University, Max‐von‐Laue Str. 9, 60438 Frankfurt a.M. (Germany);3. Department of Pharmacology and Toxicology, University of Regensburg, Universit?tsstr. 31, 93053 Regensburg (Germany);4. Institute of Pharmacology, Medical School of Hannover, Carl‐Neuberg‐Str. 1, 30625 Hannover (Germany);5. Computer Chemistry Centre, University of Erlangen‐Nürnberg, Naegelsbachstr. 25, 91052 Erlangen (Germany) |
| Abstract: | A new pseudoreceptor modeling method (PRPS) was applied to the refinement of a homology model of the human histamine H4 receptor (H4R), the prediction of a ligand binding site, and virtual screening. Retrieval of two new H4R ligands demonstrates the biological relevance of the pseudoreceptor model and provides a means for finding new hits and leads in the early phases of drug discovery.  |
| Keywords: | drug design GPCR homology models molecular dynamics virtual screening |