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: Prof. Elizabeth Sobhia (NIPER), 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

        Welcome – Sunil Chawla,  Seascape Learning
        Context Setting - Prof. Elizabeth Sobhia, NIPER
9.00-9.15:  Can computational chemistry make a difference? A retrospective look at 18 years in drug discovery. Dr. Christopher Bayly, OpenEye Scientific-15min

9.15-9:30: OpenEye Software Introduction (,Omega), Dr. Paul Hawkins, OpenEye Scientific - 15min

9.30-9:50: The necessity of using good data in computation (Iridium, AFITT), Dr. Gregory Warren, OpenEye Scientific - 20m

9.50-10.00: Tea
10:00-11:00: Structure Based Design (Fred, Hybrid, Posit), Dr. Gregory Warren - 60min

11:00-12:00: Shape and Electrostatics in Ligand based design, Dr. Paul Hawkins - 60/90min

12:00-12:45: Water Thermodynamics in the binding site -  Dr. Christopher Bayly-45/60min

12:45-1:45:  Lunch Break

1:45-2:15: Ligand Energetics - Chris - 30min

2:15-2:45 Lead optimization with Brood, Dr. Paul Hawkins-30min

2:45 – 6:00 pm   Summary- Discussion Demos - Tea - 3hrs

    Venue: Seminar Hall - NIPER Mohali
Date/Time: October 30 (Tue) 2012 9.00am-5.00pm




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