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Workshop Leaders
Johann Gasteiger (Molecular Networks, Germany), Jeff Wiseman (Locus
Pharmaceuticals, USA), Indira Ghosh (JNU, New Delhi, India), Paul
Hawkins (OpenEye, USA), Barry Hardy (Douglas Connect, Switzerland),
Peter Oledzki (BioSolveIT, Germany), Dhananjay Bhattacharyya (Saha
Institute of Nuclear Physics, India), Ismael Zamora (Pompeu Fabra
University and Lead Molecular Design, Spain), Wojciech Plonka (Fujitsu
Group, Japan)
Workshop
Program
Sunday
December 6
15.00 Registration Open
16.00 Drug
Discovery Informatics: Overview of Community, Workshop and Research
Activities, Barry Hardy, Douglas Connect
17.00 Poster
Session with
Refreshments
Monday
December 7
9.00 Pharmacophore
Modelling for Lead Identification, Led by Indira Ghosh (JNU)
12.30 Lunch
13.30 Virtual
Screening using Ligand-based Methods, Led by Paul Hawkins (OpenEye)
17.00 – 19.00 Open Session on Workshop Case Study and Class Problems
Tuesday
December 8
8.30
Quantitative In Silico Fragment-Based Drug Design, Led by Jeff Wiseman (Locus
Pharmaceuticals)
9.30
Fragment-based Screening using Scaffold Replacement, Led by Peter Oledzki (BioSolveIT)
12.30 Lunch
13.30 Molecular
Simulation of Protein-Ligand Complexes, Led by Dhananjay Bhattacharyya
(Saha Institute of Nuclear Physics)
17.00 – 19.00 Open Session on Workshop Case Study and Class Problems
Wednesday
December 9
9.00 Core
Hopping and Combinatorial Docking for Designing and Screening a Focused
Library, Led by Madhavi Sastry
(Schrodinger)
12.30 Lunch
13.30 Library
Design incorporating ADME prediction and Metabolic Properties, Led by Ismael Zamora (Pompeu
Fabra University and Lead Molecular Design)
17.00 – 19.00 Open Session on Workshop Case Study and Class Problems
Thursday
December 10
9.00 Application
of QSAR-based Predictive ADME/Toxicology Methods to Workshop Libraries, Led by Wojciech Plonka (Fujitsu
Group)
12.30 Lunch
13.30 From
Finding Active Compounds to Designing their Synthesis, Led by Johann Gasteiger
(Molecular Networks)
17.00 – 18.00 Open Session on Workshop Case Study and Class Problems
18.00 – 19.00 Discussion of Workshop Case Study and Class Problem
Results
Bursary Award
A Bursary Award will be used to help support
the attendance of a selection of academic participants, who may be
working in any area of research related to drug discovery. To apply for
the bursary please send an email with a) description of your research
(ca. 500 words); b) your training needs (ca. 500 words), c) your CV to
Sunil Chawla
at the latest by 31 March 2009. Early submission is encouraged. The
recipients of the award will be selected based on an evaluation of the
quality and innovation of the described research and the potential
positive impact of the training on their research progress and will be
notified by 30 April 2009.
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