Advances in Computational Drug Discovery – Role of Shape &
Dr. Paul Hawkins, Dr. Gregory L. Warren and
Dr. Christopher Bayly, OpenEye Scientific
Indira Ghosh (JNU), Sunil Chawla (Seascape Learning)
Key Questions of focus
What are the fundamental
How do Shape and Electrostatics
improve the science
of drug discovery?
How to improve scientific
effectiveness in drug
Indepth presentation/discussion of value of
shape and electrostatics in the areas of:
•Structure based design
9:00 - 9:30 am: Registration and Tea
Welcome – Sunil Chawla,
Context Setting - Prof. Indira
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
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.
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
will be provided upon successful completion of this Seminar.
Venue: JNU convention Center -New
October 29 (Mon) 2012 9am-5.30pm