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- Biggin, P
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Gerd Raether obtained his PhD in 1999 from the University of Heidelberg. He worked in the group of Prof. Sandor Suhai in the German Cancer Research Center applying density functional theory to polymer problems. He had collaborations with Prof. Istvan Mayer, Budapest and Prof. Akira Imamura, Hiroshima. In the latter group he worked for one year as a research associate.
After gathering experience in IT consulting in a small company, he started in 2000 to work for two years as developer in the Jaguar team for Schroedinger. He developed and improved parallelization and memory management methods. After that he became an Applications Scientist at Schroedinger GmbH in 2003 with the focus on consulting and training for Quantum Mechanic methods, workflows and IT optimization.
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| About Jean-Christophe Mozziconacci |
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Dr. Jean-Christophe Mozziconacci has been a Senior Application Scientist for Schroedinger since 2005. He supports all Schroedinger applications for industry, biotechs and some academic groups mainly in France, Belgium, Switzerland and Germany.
Before joining Schroedinger, he worked on virtual screening using structure-based methods for Sanofi-Synthelabo in Strasbourg, France, in a postdoctoral position under the supervision of Dr. S. Improta and Dr. G. Ferenczy.
He obtained his PhD entitled “Development and application of drug design methods: combination of docking-scoring and QSAR approaches” at Orleans University, France, in 2003. In 2002 he also completed the Mastère of Drug Design at Lille 2 University.
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| Workshop, 12 September 2007, Chemistry Research Laboratory, Oxford University |
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Focused Library Design using Combinatorial Docking and Pharmacophore Screening
Workshop Instructors: Jean-Christophe Mozziconacci and Gerd Rather, Schrodinger
First we will dock known p38 MAP kinase inhibitors using Glide in order to inspect their binding modes. Several post-processing methods will be presented.
Then CombiGlide will be used to prepare and screen a large virtual library based on the core of one of the ligands previously docked. A focused library will be designed where optimized p38 MAP kinase ligands are found out. We will also inspect the Structure Activity Relationship for each attachment point.
Finally a pharmacophore hypothesis will be derived from a known active compound using Phase and a database containing potentially active compounds will be screened.
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