2010 Workshop on Free Energy Methods in Drug Design

2010 Workshop on Free Energy Methods in Drug Design

May 17-19, Cambridge, Massachusetts, USA

Aims

Since their first application decades ago, free energy methods have promised great potential for revolutionizing the process of drug discovery. Recent advances in computational power, new efficient algorithms, and forcefield development efforts suggest that this potential could soon be realized, but there remains a 'last mile' problem in bringing these powerful techniques to the point where they can play a significant role in driving drug discovery in both pharma and academia.

To identify the remaining challenges and help foster a concerted effort to overcome them, we are organizing an intense workshop devoted to bringing together experts from pharma and supporting industries, as well as from academia. The emphasis of this workshop will be on identifying current challenges in the drug discovery process -- specifically those where free energy methods might have the most impact -- and determining the work that must be done as a community to make free energy methods usable for these purposes.

Organizers

• Kim Branson, Vertex Pharmaceuticals email
• John Chodera, University of California, Berkeley email
• David Mobley, University of New Orleans email
• Vijay Pande, Stanford University email
• Michael Shirts, University of Virginia email

Support

Contact for travel arrangements, lodging, and general questions about Cambridge:

• Vicki McKinnon, Vertex Pharmaceuticals email

Date and Location

May 17-19, 2010
675 Kendall St [info | directions | Google maps]
Cambridge, MA

Workshop Format

There will be a number of talks with ample time for discussion. The workshop will be highly focused on (1) identifying the particular opportunities where free energy methods can have an impact on drug discovery, (2) enumerating the challenges remaining before free energy methods can find widespread use in ligand and drug design, and (3) facilitating the organization of 'working groups' to aid in tackling various aspects of these challenges after the meeting has concluded. Talks should be focused on addressing these (or related) aims. For example, participants should feel free to discuss work that highlights problems or limitations, present ideas on how these limitations may be overcome, and discuss new developments that are underway. Discussion of failures are encouraged!

Three kinds of presentations will be available, with ample time for discussion allotted.

• 25-minute talks to highlight some of the above issues encountered in work or present new tools
• 10-minute talks to give brief updates on projects or inspire discussion about questions
• poster presentations (encouraged for attending students)

Deadlines

• Participants interested in speaking should contact the organizers by Feb 15, 2010.
• Those wishing to attend should contact the organizers by Mar 1, 2010 to ensure group discounted room rates.

Lodging and meals

• We regret that we are unable to provide funding for travel and lodging, but group discounts will be arranged.
• Breakfast, lunch, and coffee will be provided, and a dinner will be held at the Cambridge Brewing Company on May 17.
• Information on discounted lodging rates will appear here.

Confirmed and tentative speakers

• Christopher Bayly, Merck-Frosst
• Kim Branson, Vertex
• Scott Brown, Abbott
• David Case, Rutgers
• John Chodera, UCB
• Christopher Chipot, Nancy Université/UIUC
• Matthew Clark, Pharmatrope
• Richard Dixon, Vertex
• Fernando Escobedo, Cornell
• Mikolai Fajer (McCammon group), UCSD
• Hideaki Fujitani, University of Tokyo
• Michael Gilson, CARB, U Maryland
• Bill Jorgensen, Yale
• Gerhard König (Boresch group), Universität Wien
• Julian Michel (Joregensen group), Yale
• David Mobley, UNO
• Mark Murcko, Vertex
• Vijay Pande, Stanford
• Jed Pitera, IBM Almaden Research Center
• Régis Pomès, Toronto
• Enrico Purisma
• Sereina Riniker (van Gunsteren's group), ETH Zurich
• Benoît Roux, U Chicago
• Woody Sherman, Schrodinger
• Michael Shirts, UVa
• Thomas Simonson, Ecole Polytechnique, France
• Yi Wang (from McCammon group), UCSD
• Jeff Wereszczynski (from McCammon group), UCSD
• Marcus Weber, Zuse Institute Berlin
• Huafeng Xu, DESRES
• Marty Ytreberg, U Idaho

Non-speaking attendees

• Pavel Klimovich (Mobley lab), UNO
• Derek Lowe, Vertex
• Gabriel Rocklin (Dill lab), UCSF
• Pat Walters - Vertex