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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, 7-10 December
2009
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
7 – 12
December
Pre-Symposium Hands-on Workshop More
Information...
10
December
20.30 Pre-Symposium Dinner
FRIDAY 11
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 12
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
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