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- Baxendale, J
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Sharon Bryant, currently CEO of Inte:Ligand GmbH, a company that develops software technology for lead structure discovery and optimization for the pharmaceutical industry and academic research, was previously a Research Scientist at the National Institutes of Health (NIH) for 17 years. Her research involved molecular modeling of novel opioid peptide derivatives, opioid G-protein coupled receptors, and development of pharmacophores to identify structural templates for novel lead compounds for investigative research and therapeutic drugs. She has authored and co-authored more than 60 peer reviewed research articles, several reference volumes and software reviews and almost 50 conference proceedings. She is an active member of numerous international professional societies, committees, and serves as a peer reviewer for several American Chemical Society (ACS) journals. She has given numerous invited research presentations and served as conference session chair at research conferences, and universities and was a recipient of several NIH awards, fellowships from University of San Francisco, CA, and University of Siena, Italy to attend molecular modeling/drug design courses and fellowships from the Japan Society for Promotion of Science (JSPS) to conduct research at Kobe-Gakuin University, Japan. She holds a degree in Chemistry from the University of North Carolina at Chapel Hill, USA.
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Dr. Thierry Langer (1962) is currently CEO of Prestwick Chemical, Inc., Strasbourg, France. After his pharmacy M.S. degree (1987) he obtained a Ph.D. degree in medicinal chemistry at the University of Vienna (Austria) in 1991. He then spent one year as a Schroedinger post-doc fellow at the University Louis Pasteur (Strasbourg, France) with Prof. C.-G. Wermuth. In 1992 he moved to the University of Innsbruck, where he grew up the computer aided molecular design group. He was nominated as associate professor for pharmaceutical chemistry in 1997. Prof. Langer is a well known scientist in the field of computer aided molecular design. His scientific work has culminated in more than 170 original articles and invited reviews in peer reviewed journals, several book chapters, one edited book, and more than 220 presentations at scientific meetings.
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Advanced 3D Pharmacophore Modeling and Screening Techniques to find Novel Kinase Inhibitors
Led by Sharon Bryant (Inte:Ligand)
Virtual screening using 3D pharmacophores has been established as an important and commonly used technique for virtual screening in recent years [1-2]. Using the example of Cyclin-Dependent Kinase 2 (CDK2) we demonstrate the software tool (LigandScout), which allows for rapid and transparent development of high-quality 3D pharmacophore. Besides the easy and automated creation of pharmacophore models from protein/ligand complexes, LigandScout provides intuitive pharmacophore overlay and interpolation work-flows based on a robust and fast chemical-feature-based alignment algorithm. The underlying methods are scientifically published [3-4] and based on several years of experience in pharmacophore creation, and support for various common pharmacophore formats like the export to Catalyst(tm), MOE(tm) or Phase(tm) which allow interoperability to screening platforms from other vendors. The full-featured 3D graphical user interface makes the exploration of the active site and pharmacophore creation within the complex efficient and transparent. Binding site analysis, pharmacophore-based alignment and the creation of shared feature pharmacophores are designed to make the drug discovery workflow more efficient. In this half-day workshop we will demonstrate how to derive structure- and ligand-based pharmacophores using the LigandScout modelling environment. The individually developed pharmacophores will be validated against sets of active and inactive molecules for CDK2 and subsequently used for virtual screening in multi-conformational libraries to detect novel compounds with CDK2 activity. The group will subsequently apply similar approaches to derive their own pharmacophores for case study problems.
References
[1] Langer T., Hoffmann R. D. Pharmacophores and Pharmacophore Searches; VCH/Wiley, Methods and Principles in Medicinal Chemistry, Vol. 32, R. Mannhold, H. Kubinyi, G. Folkers, series editors, ISBN: 3527312501 (2006)
[2] Wolber G., Seidel T., Bendix, F., Langer T. Molecule-pharmacophore superpositioning and pattern matching in computational drug design.Drug Discov Today. 2008 Jan ;13 (1 2):23-9
[3] Wolber, G.; Dornhofer, A. A.; Langer, T.; Efficient overlay of small organic molecules using 3D pharmacophores J. Comput. Aided Mol. Des.; 2007; 20(12); 773-788.
[4] Wolber, G.; Langer, T.; LigandScout: 3-D Pharmacophores Derived from Protein-Bound Ligands and Their Use as Virtual Screening Filters. J. Chem. Inf. Model; 2005; 45(1); 160-169.
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