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- 2010 Oxford (Discovery)
- 2010 Oxford (ADMET)
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- 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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| Drug Discovery Design Methods & Applications | | | Virtual screening, structure-based drug design, cheminformatics and molecular modelling applications and case studies
a Hands-on 5 Day eCheminfo Workshop Week
20-24 July 2009; Medical Sciences Teaching Center, Oxford University, Oxford, UK
facilitated by Barry Hardy
Work through in detail and discuss case studies, practical examples, methods and emerging techniques with leading modelling experts!
| Virtual Screening
Structure-based Drug Design & Planning
Ligand Optimisation & Library Design
Structure Search, Similarity and Property Estimation
Bioactive Conformations & Conformational Search
Pharmacophore Modelling for Lead Identification
Fragment-based Drug Design
Free Energy-based Calculation of Binding Energies
Modelling Reactions & Synthetic Feasibility of Workshop Libraries
Application of Property Prediction Methods and Filtering to Workshop Libraries
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. Participants should return to their labs with new ideas, best practices and software experiences to maximise productivity in their own drug discovery research activities.
Workshop groups will study problems with hands-on examples using computational drug discovery methods and discuss issues highlighted by examples and Case Studies presented by instructors. A Case Study set with a focus on Kinases will be used to link all workshop activities throughout the week.
Software packages and an IT classroom will be used by instructors and participants to work through drug discovery and design problems. Participants may propose problems and issues to the faculty ahead of the workshop. Participants will also have ample opportunity to discuss their perspectives and criticisms of the methods studied and should take-away key nuggets of understanding from these intensive sessions.
View 2008 Workshop Program…
A Bursary Award will be used to support the attendance of a selection of academic participants at the workshop.
More Information....
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ADMET Workshop
A second workshop week focusing on the case study application of Predictive ADMET (Absorption, Distribution, Metabolism, Excretion, and Toxicology) methods will take place the following week of 27-31 July 2009. Participants may participate in either week or both.
More Information....
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Workshop Program
Monday July 20
08.30 Registration Open
09.00 Overview of Workshop Activities, Barry Hardy (Douglas Connect)
09.15 Insights into Kinase Structures and Ligand Design, Led by Brian Marsden and Stefan Knapp (University of Oxford)
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12.00 Lunch
13.00 Structure-Based Design Planning, Led by John Liebeshuetz (CCDC)
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16.00 Introduction to SEURAT and the c-Met SAR dataset, Led by James Baxendale (Synaptic Science)
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17.00 Group Work and Discussion on Workshop Case Study Problems
18.00 Poster Session with Refreshments and Food
More Information on Poster Abstracts....
Tuesday July 21
8.45 Advanced 3D Pharmacophore Modeling and Screening Techniques to find Novel Kinase Inhibitors, Led by Sharon Bryant and Thierry Langer (Inte:Ligand)
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11.30 Group Work on Workshop Case Study Problems
12.20 Rotavirus and Sialic Acid Recognition, Helen Blanchard (Institute for Glycomics, Griffith University)
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13.00 Lunch
14.00 Virtual Screening, Led by Paul Hawkins (OpenEye)
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17.00 Group Work on Workshop Case Study Problems
18.00 End of Workday
18.00 Punting Trip (Weather Permitting)
Wednesday July 22
8.45 Ligand Structure Calculation, Bioactive Conformations & Conformational Search,
Led by Michael Kranz (GlaxoSmithKline)
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11.00 Group Work on Workshop Case Study Problems
12.00 Lunch
13.00 Library Design,
Led by Rajeev Gangal (Systems Biology Worldwide)
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15.30 Group Work on Workshop Case Study Problems
16.30 Fragment-based Approaches & Scaffold Hopping, Led by Peter Oledzki (BioSolveIT)
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19.00 Group Work on Workshop Case Study Problems
20.00 End of Workday
Thursday July 23
8.45 Rapid and Accurate Determination of Binding Free Energies in Protein-Drug Systems using Automated Workflows across Federated Intercontinental Supercomputing Grids
Lecture by Peter V. Coveney (University College London)
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09.30 Free Energy Calculation of Binding Energies Workshop, Led by David Wright (University College London)
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11.30 Group Work on Workshop Case Study Problems
12.30 Lunch
13.30 Modelling Reactions, Synthetic Feasibility and Virtual Biotransformations of Libraries using Predictive Markush Enumerations and Virtual Synthesis Design, Led by Gyorgy Pirok (ChemAxon)
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16.30 Group Work on Workshop Case Study Problems
18.00 End of Workday
Friday July 24
9.00 Application of ADME and Metabolic Property Prediction to Library Design, Led by Ismael Zamora (Pompeu Fabra University and Lead Molecular Design)
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12.00 Group Discussion of Workshop Case Study Results
13.00 Lunch
14.00 Simulation of Drugs in Bio-membranes and Micelles, Led by Andreas Klamt (COSMOlogic)
More Information....
17.00 End of Workshop
The workshops will take place at The Medical Sciences Teaching Center, Oxford University, Oxford, UK.
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