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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 Advanced Training Workshop Week
held July and September 2007; Chemistry Research Laboratory, Oxford University, Oxford, UK
facilitated by Barry Hardy
| Topics covered: Virtual Screening & Docking
Structure-based Drug Design
Ligand Optimisation & Library Design
Structure Search, Similarity and Property Estimation
Data Mining, Analysis & Visualisation
Integration of Cheminformatics & Bioinformatics Tools & Data
Latest advances in ADME & Predictive Toxicology
Pharmacokinetics & Pharmacodynamics
Physiological-based Simulation
Below is the program held in September 2007.
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Workshop Program
Monday September 10
13.00 Registration Open
13.30 Introduction, Guidance and Best Practices in Discovery, Barry Hardy, Douglas Connect
14.00 Drug Discovery Modelling Methods, Prof. Jonathan Goodman, Cambridge University
15.00 Poster Session with Refreshments and Sandwiches
16.00 Discussion Session on Class Interests and Problems
17.00-20.00: Pharmacophore Derivation, Elucidation and Searching, using MOE
Led by Andrew Henry, Chemical Computing Group
More Information....
20.30 Refreshments and Food, St. Edmunds Hall
Tuesday September 11
8.30 Virtual Screening & Docking Methods, Barry Hardy, Douglas Connect
9.00-12.30: Applications of Filtering and Similarity in Virtual Screening
Led by Paul Hawkins, OpenEye Scientific Software
More Information....
12.30 Lunch
13.30-17.00: User-friendly Ligand Filtering and Virtual Screening / Docking, Results and Visualization
Led by Darryl Reid, SimBioSys
More Information....
17.00: Virtual screening reveals a highly potent and drug-like Nicotinamide adenine dinculeotide Phosphate (NAADP) antagonist
Raman Parkesh, Oxford University
More Information....
17.45-19.45: Open Work Session on Class Problems
Wednesday September 12
8.30-12.00: Focused Library Design
Led by Jean-Christophe Mozziconacci and Gerd Rather, Schrodinger
More Information....
12.00: Drug interaction and permeation in lipid bilayers: Amantadine as a test case
Phil Biggin, Oxford University
More Information....
13.00 Lunch
14.00-17.00: Free time for Class Members to pursue own activities
14.00 (Optional) Tour of the Chemistry Research Laboratory, Tour of Oxford Colleges/Punting
17.00-20.00: Analysing Chemical Databases using Advanced Structure Searching and Structure Based Predictions
Led by Tim Dudgeon, ChemAxon
More Information....
Thursday September 13
9.00 Advances and Challenges in Safety, Toxicology & Computation, Barry Hardy, Douglas Connect
9.30-13.00: Advanced Protein Modeling
Led by Ulrike Uhrig, Tripos
More Information....
13.00 Lunch
14.00-17.30: Prediction of Pharmacological Properties and QSAR Analysis
Led by Wojciech Plonka, Fujitsu
More Information....
17.30-19.30: Open Work Session on Class Problems
Friday September 14
09.00-12.00: In silico Modeling of Absorption, Distribution, Metabolism, Excretion, and Toxicity Properties
Led by John DiBella, Simulations Plus
More Information....
12.00 Lunch
13.00-16.00: In silico modeling of Gastrointestinal Simulation and Physiologically-based Pharmacokinetics
Led by John DiBella, Simulations Plus
More Information....
Feedback from the 2006 Class....
Photos from the 2006 Class....
Location:
The workshops took place at the Chemistry Research Laboratory, Oxford University, Oxford, UK.
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