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| Workshop, 09.00-12.30, 3 July 2006, Chemistry Research Laboratory, Oxford University |
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In silico Library Enumeration of Synthetically Feasible Libraries
Workshop Instructors: Gyorgy Pirok, Chief Technology Officer, ChemAxon and Daniel Butler, Scientific Executive, Inhibox
ChemAxon has developed a range of technologies allowing generation of 'synthetically feasible' libraries with properties interesting to drug discovery and development. In this workshop we will introduce the concepts and toolkits behind the approach and an overview of applications and potentials for the approach. A current implementation of the technology will be discussed by Inhibox; topics will include real world workflows, limitations and liberations, experiences, results and future development.
Attendees to this workshop will be able to use provided software to create virtual libraries and work with workshop leaders to establish optimum conditions to give 'synthetically accessible' libraries with favourable properties for their research.
For background information please see this recent publication: Making "Real" Molecules in Virtual Space. J. Chem. Inf. Model., ASAP Article 10.1021/ci050373p S1549-9596(05)00373-6
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György Pirok was born in Budapest (Hungary) in 1966. He studied chemical engineering in the Budapest University of Technology and obtained M.Sc. in 1991. He synthesized biologically active compounds and examined sigmatropic rearrangements resulting in his Ph.D. in 1995. He then joined Comgenex - a combinatorial chemistry company - as the Director of Production. Since 1997 he has been working on various chemistry software developments as a consultant, and since 2002 has been the Chief Technology Officer at ChemAxon. His research and development activities cover several fields of chemoinformatics, such as advanced structure searching, screening, drug design, library analysis, etc., and his current main focus area is virtual synthesis.
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