Shanghai Conference

Parkyard Hotel Shanghai
699 Bibo Road
Zhangjiang High Tech Park
Shanghai 201203 China

• 09:30 – Welcome
• 09:45 – Plenary: Modeling impact in drug discovery: selected highlights of 18 years in discovery research Christopher Bayly
• 10:15 – Solving some current problems in docking - Increasing reliability in structure-based virtual screening and pose prediction with ligand information Paul Hawkins
• 11:15 – Coffee Break
• 11:30 – SZYBKI: Removing the guesswork from ligand entropy Christopher Bayly
• 12:00 – Buffet Lunch
• 13:15 – Ligand-based virtual screening – using shape and electrostatics for rapid and efficient detection of bioactive molecules Paul Hawkins
• 14:15 – Fragment-based methods in lead optimization – applying shape and electrostatics to multi-objective property optimization, bioisostere identification & lead hopping Paul Hawkins
• 14:45 – Coffee Break
• 15:00 – SZMAP: Changing structured water from a liability into an advantage Christopher Bayly
• 15:45 – Conclusion
• 16:00 – Reception

There is no charge at attend this conference, however space is limited.
Please register early if you would like to attend by emailing china@eyesopen.com

Paul Hawkins, Ph.D.
Senior Applications Scientist, OpenEye Scientific Software (Santa Fe, New Mexico)

Paul Hawkins did his Ph.D. at "the home of golf", St. Andrews and was a NATO post-doctoral fellow at Pennsylvania State before settling in Boston to work in biotech as a medicinal chemist. In this capacity he was involved in a variety of project areas, including kinase inhibition and anti-bacterial agents. After a number of years at thebench he moved from practical to computational chemistry and became an applications scientist for Tripos, working with SYBYL. In 2005 he became OpenEye's firstapplications scientist, and since then has focused on problems in conformer generation and the application of shape and electrostatic similarity methods to drug discovery.

Christopher Bayly, Ph.D.
Senior Scientist, OpenEye Scientific Software (Santa Fe, New Mexico, USA)

Starting off with a B.Sc. in Honours Biochemistry from Bishop’s University, Christopher went on to attain a Master’s in bio-organic chemistry with Pierre Deslongchamps at L’Universite de Sherbrooke. Still driven by an enduring interest in harnessing the physical chemistry of biological systems, he switched to theoretical chemistry, going on to do his Ph.D. with Friedrich Grein at the University of New Brunswick. This was followed by a stimulating postdoctoral term in Peter Kollman's Theoretical Biophysical Chemistry group at UCSF, where he focused on critical force-field methods for biomolecular simulations (the RESP method for the AMBER forcefield). In 1992 he joined the Merck Frosst Centre for Therapeutic Research in Montreal to introduce computational chemistry methods into their pharmaceutical discovery programs. Over the 18 years he was with Merck Frosst, he founded and built up the Chemistry Modeling and Informatics group there, leading it right through to the closure of the research site in 2010. While working in drug discovery he continued external collaborations and the development of new methods (including ligand charging with AM1-BCC and molecular polarization using EPIC). Starting in 2011, he took up a position as Senior Scientist with OpenEye Scientific Software, where he is continuing his pursuit of developing computational chemistry novel methods to help drug discovery.