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 4 Day eCheminfo (Hands-on) Workshop 7-12 Dec. 2009 -  International Institute of Informational Technology, Hyderabad, India facilitated by Dr. Barry Hardy supported by Dr. Indira Ghosh, JNU & Dr. Abhijit Mitra, IIIT-H

Workshop Leaders Johann Gasteiger (Molecular Networks, Germany), Jeff Wiseman (Locus Pharmaceuticals, USA), Indira Ghosh (JNU, New Delhi, India), Madhavi Sastry (Schrodinger), 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 14 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 15 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 16 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 17 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 18 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