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| Latest Advances in Drug Discovery Design & Planning Methods |
The first Hands-on 5 Day eCheminfo Advanced Training Workshop Week took place 3-7 July 2006; Chemistry Research Laboratory, Oxford University, Oxford, UK and is being run for a second time in June 2007. Topics covered in the first workshop week included Virtual Screening & Docking, Structure-based Drug Design, Reaction Planning & Library Design, Latest advances in ADME & Predictive Toxicology, Data Analysis & Visualisation, and Integration of Cheminformatics & Bioinformatics Tools & Data.
These workshops are aimed to provide a set of stimulating workshops using latest advanced modelling techniques of relevance to chemists, life scientists and modellers working in drug discovery. The workshop group studied problems with hands-on examples using leading-edge software and discussed complex issues highlighted by examples and case studies presented by instructors. A variety of leading software packages and an IT classroom were used by instructors and participants to work through challenging problems.
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Workshop Program (July 2006)
In silico Library Enumeration of Synthetically Feasible Libraries
Led by Gyorgy Pirok, Chief Technology Officer, ChemAxon and Daniel Butler, Scientific Executive, Inhibox
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Reaction Modelling and Prediction of Reaction Thermodynamics & Kinetics
Led by David Gallagher CAChe, BioSciences Group, Fujitsu
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Applications of Filtering and Similarity in Virtual Screening
Led by Paul Hawkins, OpenEye Scientific Software
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User Perspective on Virtual Screening Methods
Led by David Lloyd, Hitachi Professor, Trinity College Dublin
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Advances in Virtual Screening and Structure-based Drug Design
Led by Jas Gata-Aura and Gerd Rather, Schrodinger
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Data Analysis & Visualisation in Discovery Chemistry & Biology
Led by Lennart Eriksson, Umetrics
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Predictive Toxicology
Led by Mark Cronin, Liverpool John Moores University and Scott McDonald, Lhasa Limited
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Discovery Data Mining using Data Pipelining
Led by Rob Brown, Scitegic
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Location:
The workshops took place at the Chemistry Research Laboratory, Oxford University, Oxford, UK.
This new state of the art facility provides 17,000 sq meters of research space to 400 researchers and at a cost of more than £60M is the largest capital project undertaken by Oxford University to date.
| | A virtual tour of the facility is available at: http://www.chem.ox.ac.uk/oxfordtour/crl/ |
| We used the Chemistry Information Technology Center at the Chemistry Research Laboratory at Oxford University for all workshop sessions. The Center is equipped with 30 modern computer stations (25 PCs & 5 Macintoshs) and 7 Dual Xeon/Pentium III Windows 2003 file servers with a highspeed ethernet connection to the University FDDI. The IT classroom can be viewed in 3D at: http://www.chem.ox.ac.uk/it/hardware.html |
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