OpenEye Scientific

Latest Advances in Computational Drug Discovery – Role of Shape & Electrostatics

Session  Leaders

Dr. Paul Hawkins, Dr. Gregory L. Warren and Dr. Christopher Bayly, OpenEye Scientific
Facilitators: Dr. Indira Ghosh (JNU), Sunil Chawla (Seascape Learning)

Symposium Agenda
Key Questions of focus

        What are the fundamental molecular descriptors?

        How do Shape and Electrostatics improve the science of drug discovery?

        How to improve scientific effectiveness in drug discovery process?

Indepth presentation/discussion of  value of shape and electrostatics in the areas of:

        •Ligand based design
        •Structure based design
        •Lead optimization

9:00 - 9:30 am: Registration and Tea

        Welcome – Sunil Chawla,  Seascape Learning
        Context Setting - Prof. Indira Ghosh, JNU
        Guest of Honor Speech – Prof. Karmeshu, Dean, JNU

10-10.30:  Can computational chemistry make a difference? A retrospective look at 18 years in drug discovery. Dr. Christopher Bayly, OpenEye Scientific

10:30-10:50: An Introduction to the OpenEye Philosophy. The application of rigid methods in drug design. Dr. Paul Hawkins, OpenEye Scientific

10:50-11:20: The importance of well-validated test sets in SBDD, Dr. Gregory Warren, OpenEye Scientific

11:20-12:20: Structure based design (SBDD), Dr. Gregory Warren

12:30-1:30:  Lunch (all faculty & staff are invited at JNU cafeteria)

1:30-3:00: Shape and Electrostatics in Ligand based design: Virtual screening and lead hopping, Dr. Paul Hawkins

3:00-3:30: What can you do with OpenEye ToolKits and VIDA?  Dr. Gregory Warren

3:30-4:30: Understanding water in the binding site: SZMAP, Gameplan, & SZYBKI – Dr. Christopher Bayly

4:30-5:00 Lead optimization with fragments, Dr. Paul Hawkins

5:00 – 5:30 pm   Tea and discussion

An  eCertificate  will be provided upon successful completion of this Seminar.

    Venue: JNU convention Center -New Delhi
Date/Time: October 29 (Mon) 2012 9am-5.30pm




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