HOME- Bryn Mawr Conference
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- 2010 Oxford (Discovery)
- 2010 Oxford (ADMET)
- 2009 Oxford (Discovery)
- Baxendale, J
- Blanchard, H
- Bryant, S
- Coveney, P
- Hardy, B
- Gangal, R
- Hawkins, P
- Klamt, A
- Knapp, S
- Kranz, M
- Liebeshuetz, J
- Oledzki, P
- Pirok, G
- Wright, D
- Wolber, G
- Zamora, I
- Poster Session
- Bursary Award
- 2009 Oxford (ADMET)
- 2008 Oxford
- 2006 Oxford
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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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Modelling Reactions, Synthetic Feasibility and Virtual Biotransformations of Libraries using Predictive Markush Enumerations and Virtual Synthesis Design
Gyorgy Pirok (ChemAxon)
In the scope of this workshop we will practice various approaches to library enumerations. Combichem libraries can easily be stored as Markush structures and a single record can describe a large molecule library. Effective exact- and substructure search techniques can return hits without the enumeration of the Markush library, but enumeration is often unavoidable. Members of the Markush library can be produced by random, partial or exhaustive enumeration. We will calculate some physicochemical properties of these specific members and design some complex filters using the Chemical Terms language.
Virtual libraries are good, but virtual libraries containing synthesizable compounds are better. Generic virtual reactions provide a way to generate synthetically feasible molecules. We will design virtual reactions and will set reaction rules to model activation/deactivation and regioselectivity effects.
Virtual biotransformations can be designed similar to the virtual reactions; however, they are used in a different way. The prediction of major xenobiotic metabolic pathways allows us to examine the metabolic fate of compounds, to identify the structure of metabolites by their monoisotopic mass values, or to predict the major metabolites of drugs, that can help in the determination of metabolically sensitive groups or in the estimation of toxicity risks.
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