Drug Discovery 2009 - Drug Discovery Design Methods & Applications Virtual screening, structure-based drug design, lead optimisation and predictive ADME/toxicology supporting decision making in drug discovery

Drug Discovery Design Methods & Applications
Virtual screening, structure-based drug design, lead optimisation and predictive ADME/toxicology supporting decision making in drug discovery

a Hands-on eCheminfo Workshop

Co-organised in Partnership by IIIT Hyderabad , JNU NewDelhi , Seascape Learning, and Douglas Connect

7-10 December 2009; IIIT Hyderabad, Hyderabad, India

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
Predictive ADME
QSAR-based Predictive Toxicology

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 will be used to support the attendance of one academic participant at the workshop.
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Workshop Leaders
Tudor Oprea (University of New Mexico, USA), Chaya Duraiswami (GlaxoSmithKline, USA), 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), Madhavi Sastry (Schrodinger, USA), Wojciech Plonka (Fujitsu Group, Japan), Anton Hopfinger (University of New Mexico, USA)

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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)
More Information....
12.30 Lunch
13.30 Virtual Screening using Ligand-based Methods, Led by Paul Hawkins (OpenEye)
More Information....
17.00 ¨C 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)
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9.30 Fragment-based Screening using Scaffold Replacement, Led by Peter Oledzki (BioSolveIT)
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12.30 Lunch
13.30 Molecular Simulation of Protein-Ligand Complexes, Led by Dhananjay Bhattacharyya (Saha Institute of Nuclear Physics)
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17.00 ¨C 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)
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12.30 Lunch
13.30 Library Design incorporating ADME prediction and Metabolic Properties, Led by Ismael Zamora (Pompeu Fabra University and Lead Molecular Design)
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17.00 ¨C 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)
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12.30 Lunch
13.30 From Finding Active Compounds to Designing their Synthesis, Led by Johann Gasteiger (Molecular Networks)
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17.00 ¨C 18.00 Open Session on Workshop Case Study and Class Problems
18.00 ¨C 19.00 Discussion of Workshop Case Study and Class Problem Results

Friday, Saturday December 11-12
INTERNATIONAL SYMPOSIUM ON DRUG DISCOVERY INFORMATICS
More Information....
For further information and questions on the Workshop program, please contact Dr. Barry Hardy at: barry.hardy -[at]- douglasconnect.com, Tel: +41 61 851 0170. For international registrations, please contact Nicki Douglas, nicki.douglas ¨C[at]- douglasconnect.com, Tel: +41 61 851 0461
If you are located in India, please contact Sunil Chawla at: sunil -[at] -seascapelearning.com, Tel: +91 981 0305 923 or Om Prakash at Tel: +91 971 7040 656 to complete your registration and payment in Rs. For more information, please visit http://seascapelearning.com/echeminfo_reg.html