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| eCheminfo Drug Discovery Workshop | | Drug Discovery Design Methods & Applications
Medical Sciences Teaching Centre, Oxford University, Oxford, UK
26-30 July 2010
Virtual screening, structure-based drug design, cheminformatics and molecular modelling supporting drug design and discovery
a Hands-on 5 Day eCheminfo Workshop Week
26-30 July 2010; 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
Docking
Predictive ADME
Application of Property Prediction Methods and Filtering to Workshop Libraries
Experimental Testing of Predictions
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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 in which participants will work in small groups on their case study problems.
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 2009 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 2-6 August 2010. Participants may participate in either week or both.
More Information....
The workshops will take place at The Medical Sciences Teaching Center, Oxford University, Oxford, UK.
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Draft Workshop Program
Monday July 26
08.30 Registration Open
09.00 Overview of Workshop Activities, Presented by Barry Hardy (Douglas Connect) More Information....
09.15 Insights into Kinase Structures and Ligand Design, Led by Jeffrey Wiseman (Pharmatrope) and Barry Hardy (Douglas Connect)
- Analysing the Kinome and Kinase Families
- Biology of Human and Parasitic Kinases
- Target Selection & Validation
- Modelling Target Structures
- Kinase Inhibition Features and Ligand Design Strategies
- Addressing Potency and Selectivity Issues
12.00 Lunch
13.00 Structure-focused Pharmacophores for the Identification of Novel, Led By Sharon Bryant (Inte:Ligand) and Thierry Langer (Prestwick Chemical) More Information....
16.00 Group Work and Discussion on Workshop Case Study Problems
18.00 Poster Session with Refreshments and Food
Tuesday July 27
08.45 Shape and Electrostatics in Virtual Screening and Lead Hopping, Led By Paul Hawkins (OpenEye) More Information....
11.30 Group Work on Workshop Case Study Problems
13.00 Lunch
14.00 Consensus Strategies for Challenging Dockings, Led By Alessandro Contini (University of Milan) More Information....
16.30 Group Work on Workshop Case Study Problems
18.00 End of Workday
18.00 Punting Trip (Weather Permitting) More Information....
Wednesday July 28
8:45 Theory to Application: How Quantum Mechanics can be Applied to Structure-Based Drug Discovery, Led by Lance Westerhoff (QuantumBio) More Information....
11.30 Group Work on Workshop Case Study Problems
13.00 Lunch
14.00 Virtual High-Throughput Screening: A Powerful Strategy for Drug Discovery, Presented by Katie Simmons (University of Leeds and SimBioSys Inc.) More Information....
14:30 User-friendly Ligand-based Filtering and Docking: Results Analysis and Visualization, Led by Katie Simmons (University of Leeds and SimBioSys Inc.) More Information....
16.45 Group Work on Workshop Case Study Problems
18.00 End of Workday
Thursday July 29
8.45 Fragment-Based Ligand Design: Teaming up Medicinal and Computational Chemists, Led by Marcus Gastreich (BioSolveIT) More Information....
11.30 Group Work on Workshop Case Study Problems
13.00 Lunch
14.00 Driving Lead Optimisation through exploitation of pharmacokinetic properties predicted from early ADME inputs: a role for physiologically-based pharmacokinetic (PBPK) modelling , Led by Simon Thomas (Cyprotex) More Information....
16.30 Group Work on Workshop Case Study Problems
18.00 End of Workday
Friday July 30
9.00 Experimental Testing of Predictions
10.00 Group Work on Workshop Case Study Problems
12.00 Group Presentation of Workshop Case Study Results
13.00 Lunch
14.00 Group Work on Workshop Case Study Problems
16.00 Group Presentation of Workshop Case Study Results
17.00 End of Workshop
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