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| About Gerd Rather (Schrodinger) |
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Gerd Rather 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 Jasa Gata-Aura (Schrodinger) |
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Jas Gata-Aura completed her BSc (hons) at Brighton in Chemistry and Maths in 1995 and her MSc (Chemical Research & Theoretical Chemistry) at University College London with Sally Price in 1996. Her research was based on the application of QM methods (for the first time) to docking of a DNA-intercalator Aclacinomycin A, where she analysed its stacking-interactions with base-pairs as well as the importance of grove-binding.
In 1997 she started as a modeler for BioFocus. Using Tripos, SAS for QSAR and MDL software she took on several Hit-to-Lead, Lead Optimisation and library-generation projects with emphasis on small-molecule modelling and QSAR. For 2.5 years she worked with numerous biotechs and Pharma companies such as Roche and Ribotargets . As the collaborations and the company grew there were changing needs for Informatics Systems, and she was encouraged to set-up an official chemoinformtics division. She was responsible for collating the numerous and disparate information systems into a single central repository using new Oracle and Isis (Host) technology. This also involved workflow-analysis across different departments and stream-lining by bringing in new systems where needed, such as compound purchasing/tracking software.
In Sep 2002 she joined as Applications Scientist for Schrödinger, where she could use her background in modeling and informatics effectively. For over 3 years she has supported all Schrödinger Applications, for Industry in the UK and Scandinavia and more recently academia too. This involves both working one-to-one with clients on their research projects or training, problem-solving or general support. The topics range from ADME/Tox to Pharamacophore perception to Homology Modelling and docking. More recently they have involved the combination of MM and QM methods in light of new advances in Schrödinger protocols such as QM-polarised Ligand Docking.
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Focused library design using combinatorial docking and pharmacophore screening.
Workshop Instructors: Jas Gata-Aura and Gerd Rather, Schrodinger
Initially, we will dock known p38 MAP kinase inhibitors using Glide in order to inspect the binding modes. Several post-processing methods will be presented. Secondly, CombiGlide will be used to prepare and screen a large combinatorial virtual library based on the core of one of the ligands previously docked. A focused library will be designed, in which optimized p38 MAP kinase ligands are discovered. 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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