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| Latest Advances in Drug Discovery Design & Planning Methods | | | Virtual screening, structure-based drug design, lead optimisation and predictive toxicology supporting decision making in drug discovery
a Hands-on 5 Day eCheminfo Workshop Week
21-25 July 2008; Medical Sciences Teaching Center, Oxford University, Oxford, UK
facilitated by Barry Hardy
Work through in detail and discuss practical examples, methods and emerging techniques with leading modelling experts!
| Virtual Screening & Docking
Structure-based Drug Design
Ligand Optimisation & Library Design
Structure Search, Similarity and Property Estimation
Data Mining, Analysis & Visualisation
Pharmacophore Modelling for Lead Identification
Fragment-based Drug Design
QSAR-based Predictive Toxicology
Quantitative Spectrometric Data-Activity Relationship Modelling
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 leading-edge software and discuss complex issues highlighted by examples and case studies presented by instructors.
Software packages and an IT classroom will be used by instructors and participants to work through drug discovery and optimisation 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.
A Bursary Award sponsored by Tripos will be used to support the attendance of one academic participant at the workshop.
More Information....
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Workshop Instructors
Richard Beger (FDA), Bill Massey (Litmus Molecular Design), Colin Fishwick (University of Leeds), Gerhard Wolber (Inte:Ligand), Tim Dudgeon (ChemAxon), Jas Gata-Aura and Gerd Rather (Schrodinger), Nicola Potter (University of Leeds), Wojciech Plonka (Fujitsu), Fabrice Moriaud (MEDIT), Ulrike Uhrig (Tripos), Barry Hardy (Douglas Connect), Peter Oledski (BioSolveIT), Michael Mazanetz (School of Pharmacy, University of Nottingham), Knut Teigen (University of Bergen), Ismael Zamora (Pompeu Fabra University and Lead Molecular Design), Cherif Matta (Mount Saint Vincent University)
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Workshop Program
Monday July 21
13.00 Registration Open
13.30 Introduction, Guidance and Best Practices in Discovery, Barry Hardy, Douglas Connect
14.15 Application of CADD methodologies in the structure-based design of selective kinase inhibitors, Michael Mazanetz, School of Pharmacy, University of Nottingham
More Information....
14.45 Combining Experimental and Computational Methods to Study Protein Ligand Complexes, Knut Teigen, University of Bergen, Norway
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15.15 Poster Session with Refreshments and Sandwiches
16.30 Discussion Session on Class Interests and Problems
17.00-20.00: Structure-focused Pharmacophores for the Identification of Novel Leads
Led by Gerhard Wolber, Inte:Ligand
More Information....
20.30 Refreshments and Food, St. Edmund Hall
Tuesday July 22
8.45 Virtual Screening Methods, Barry Hardy, Douglas Connect
9.15-12.45: Discover MED-Hybridiser for innovative Fragment-based Drug Design at PDB scale
Led by Fabrice Moriaud, MEDIT
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12.45 Lunch
14.00-17.00: User-friendly Ligand Filtering and Virtual Screening
Led by Nicola Potter, University of Leeds
More Information....
17.00: De Novo Molecular Design and vHTS: a Powerful Strategy for Drug Discovery
Colin W.G.Fishwick, University of Leeds
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17.30-18.30: Open Work Session on Class Problems
Wednesday July 23
8.45-12.00: Focused Library Design using Combinatorial Docking and Pharmacophore Screening
Led by Jas Gata-Aura and Gerd Rather, Schrodinger
More Information....
12.00: Drug Design driven by ADME prediction
Ismael Zamora, Pompeu Fabra University and Lead Molecular Design
More Information....
13.00 Lunch
14.00-17.00: Analysing Chemical Databases using Advanced Structure Searching and Structure Based Predictions
Led by Tim Dudgeon, ChemAxon
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17.00 (Optional) Group Punting Trip
Thursday July 24
8.45 Electron-Density Derived Descriptors in QSAR , Cherif Matta, Mount Saint Vincent University
More Information....
9.15-12.45: Rapid 3D-QSAR with the Topomer Technology
Led by Ulrike Uhrig, Tripos
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12.45 Lunch
14.00-17.00: QSAR with Applications to Toxicity
Led by Wojciech Plonka, Fujitsu
More Information....
17.00-18.00: Open Work Session on Class Problems
Friday July 25
09.00-10.00: An In Silico Approach to Rational Antipsychotic Drug Design using Spectral Data Activity Relationships
Bill Massey, LITMUS Molecular Design
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10.00-13.00: Application of Quantitative Spectrometric Data-Activity Relationship Models (QSDAR) to Toxicity Prediction
Led by Richard Beger, FDA
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13.00 Lunch
14.00-17.00: De Novo Scaffold Replacement and Virtual Screening
Led by Peter Oledzki, BioSolveIT
More Information....
Photos from the 2006 Class....
Feedback from the 2006 Class....
Location:
The workshops will take place at The Medical Sciences Teaching Center, Oxford University, Oxford, UK.
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