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 2 Day eCheminfo  Symposium 7-12 Dec. 2009 -  International Institute of Informational Technology, Hyderabad, India facilitated by Dr. Barry Hardy & Dr. Indira Ghosh, JNU supported by Dr. Abhijit Mitra, IIITH  & Dr.  B. Gopalakrishnan, TCS & IITH

Themes: Cheminformatics, Bioinformatics, Medicinal Chemistry, Drug Discovery Innovation, Structure-based Drug Design, Screening, Docking, Structural Biology, Predictive Toxicology, Predictive ADME Pre-Conference Workshop: Drug Discovery Design Methods & Applications, 15-18 December 2008 Conference Sessions: Biophysical Simulation Applications, chaired by V.N. Balaji (Jubilant Biosys) Neglected Diseases Applications, chaired by Ganesh Balganesh (AstraZeneca) Drug Discovery Informatics, chaired by Barry Hardy (Douglas Connect) Predictive ADME/Toxicology, chaired by Kas Subramanian (Strand Genomics) Confirmed Speakers: Chandra Verma (Bioinformatics Institute A*STAR, Singapore), Sreedhar Rao (Ranbaxy, India), Chandrika B-Rao (Piramal Life Sciences, India), Vellarkad N. Viswanadhan (Jubilant Biosys, India), R. Narayanan (Tata Consultancy Services, India), Johann Gasteiger (Molecular Networks, Germany), Jeff Wiseman (Locus Pharmaceuticals, USA), Indira Ghosh (JNU, New Delhi, India), Barry Hardy (Douglas Connect, Switzerland), Dhananjay Bhattacharyya (Saha Institute of Nuclear Physics, India), Ismael Zamora (Pompeu Fabra University and Lead Molecular Design, Spain), B. Gopalakrishnan (Tata Consultancy Services, India), Abhijit Mitra (IIIT, Hyderabad, India), Avadhesha Surolia (National Institute of Immunology, India), Achintya Das (Strand Genomics, India), Pramod Wangikar (IIT Bombay, India), Mingyue Zheng (Shanghai Institute of Materia Medica, Chinese Academy of Sciences, China) Format: Seminars, Roundtables, Presentations, Panel Q&As, Discussions, Web-supported. Evening Poster sessions, networking, social activities.

Program Agenda and Schedule 15 – 18 December Pre-Symposium Hands-on Workshop 18 December 20.30 Pre-Symposium Dinner FRIDAY 19 December 07.30 Registration & Welcome Coffee Opens Biophysical Simulation Applications, chaired by V.N. Balaji (Jubilant Biosys), 09.00 – 13.00 09.00 Chair’s Introduction & Opening Remarks 09.15 Jeff Wiseman (Locus Pharmaceuticals, USA), Applications of Fragment-based Drug Design in Drug Discovery 09.45 Chandra Verma (Bioinformatics Institute A*STAR, Singapore), Computer Simulations open New Windows in Biology: Studies of Modulation of the p53 Pathway 10.15 Harjinder Singh (IIITH), Applications of QM/MM in Drug Discovery 10.45 Coffee Break 11.15 Dhananjay Bhattacharyya (Saha Institute of Nuclear Physics), Effect of Noncanonical Basepairs in Folding Double Helical Regions of Functional RNA Structures: Molecular Dynamics Simulation Study 11.45 Speaker TBA, Title TBA 12.15 Panel Discussion 13.00 Lunch Neglected Diseases Applications, chaired by Ganesh Balganesh (AstraZeneca), 14.00 – 18.30 14.00 Chair’s Introduction & Opening Remarks 14.15 Indira Ghosh (JNU, New Delhi, India), Finding Selective and Specific Needle(s) in a Hay-stack: Application of vHTS, Molecular Interaction Fields (MIF) and Pharmacophore Design for Anti-malarial Compounds 14.45 B. Gopalakrishnan (Tata Consultancy Services), Virtual Screening for Thymidine Monophosphate Kinase Inhibitors as Antitubercular Agents 15.15 Shekhar Mande (Centre for DNA Fingerprinting and Diagnostics), Title TBA 15.45 Coffee Break 16.15 Abhijit Mitra (IIIT, Hyderabad), Modeling the Structure of Thioredoxin Glutathione Reductase from Schistosoma mansoni: A Multifunctional Target for Antischistosomial Drug Discovery 16.45 Speaker TBA, Title TBA 17.15 Avadhesha Surolia (National Institute of Immunology), Title TBA 17.45 Panel Discussion 18.30 Poster Session, Refreshments and Dinner SATURDAY 20 December Discovery Informatics, chaired by Barry Hardy (Douglas Connect), 09.00 – 13.00 09.00 Chair’s Introduction & Opening Remarks 09.15 Johann Gasteiger (Molecular Networks, Germany), From Lead Discovery to the Design of Syntheses 09.45 Sreedhar Rao (Ranbaxy), Structure-Aided Interaction Design in Drug Discovery 10.15 Chandrika B-Rao (Piramal Life Sciences), Handling Protein Flexibility in Computational Drug Discovery 10.45 Coffee Break 11.15 Vellarkad N. Viswanadhan (Jubilant Biosys), Computational Chemistry Supporting Small Molecule Drug Design: A Few Case Studies 11.45 Speaker TBA, Title TBA 12.15 Panel Discussion 13.00 Lunch Predictive ADME/Toxicology, chaired by Kas Subramanian (Strand Genomics), 14.00 – 18.30 14.00 Chair’s Introduction & Opening Remarks 14.15 Ismael Zamora (Pompeu Fabra University and Lead Molecular Design, Spain), Drug Design driven by ADME Prediction 14.45 Achintya Das (Strand Genomics), Blood-brain Barrier Models for Lead Identification 15.15 R. Narayanan (Tata Consultancy Services), Understanding the Limitations of in silico ADME models: A Medicinal Chemist's Perspective 15.45 Coffee Break 16.15 Pramod Wangikar (IIT Bombay), Physiologically-based Pharmacokinetic (PBPK) Modeling to Predict Drug-Drug Interaction and Inter-individual Variation 16.45 Mingyue Zheng (Shanghai Institute of Materia Medica, Chinese Academy of Sciences, China) In Silico Toxicity and Metabolism Prediction 17.15 Barry Hardy (Douglas Connect, Switzerland), The OpenTox Predictive Toxicology Framework 17.45 Panel Discussion 18.30 Poster Session, Refreshments and Dinner