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Andrew Henry studied with Professor Tony Rees in the Biochemistry Department at the University of Bath, using homology modeling to help to reduce the immunogenicity of therapeutic antibodies. This work continued in the contract research group at Oxford Molecular from 1996. A move to Cambridge Combinatorial, a contract research subsidiary of Oxford Molecular, followed with a shift into working on small molecule drug discovery projects. This work continued after the company was bought by Millennium Pharmaceuticals Inc. On the closure of Millennium's UK site in 2003, Andrew joined Chemical Computing Group as a Support Scientist, where the work involves teaching in training courses for using MOE, troubleshooting to answer customers' queries, and writing custom scripts in the SVL programming language.
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Dr. Steve Maginn has been Director of Scientific Services at Chemical Computing Group (CCG) in Cambridge, UK, since 2002. He is responsible for working with existing and potential users of CCG s MOE (Molecular Operating Environment) software in the UK and Northern Europe. In previous roles, he has worked at the Cambridge Crystallographic Data Centre and the UK Daresbury Laboratory among others, and has nearly 20 years experience in the area of applying computational and experimental solutions to problems at the molecular level.
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| Workshop, 10 September 2007, Chemistry Research Laboratory, Oxford University |
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Pharmacophore Derivation, Elucidation and Searching, using MOE
Workshop Instructor: Andrew Henry, Chemical Computing Group
Pharmacophore query derivation, and subsequent searching for new leads in a database with this query, is one of the key applications in computational drug discovery. Using the capabilities of the Molecular Operating Environment (MOE) software system, we will explore how to carry out this procedure from different starting points; (1) a ligand based approach, where we know what compounds are active but have no crystallographic knowledge of the target or of complexes; (2) a target based approach, where we have a native crystal structure of a putative target but no knowledge of active compounds; and (3) where we do have crystal structure knowledge of one or more target/ligand complexes.
Participants will be able to start a free evaluation period of the MOE system, subsequent to the workshop, provided their parent organization signs a software licence agreement from CCG.
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