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
9.00am-9.05:
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
