2010 Workshop on Free Energy Methods in Drug Design

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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 or highlighting issues or methods in more detail)

Deadlines

Lodging and meals

 The Royal Sonesta Hotel
 40 Edwin Land Boulevard
 Cambridge, MA 02142
 617-806-4200

Please request the VERTEX RATE covering any combination of the nights of May 16 – May 19 inclusive: 

 STANDARD ROOM: $185 + tax per room per night.
 DELUXE ROOM (view of the Charles River): $235 + tax per room per night.

May is high season in Boston and Cambridge (tourists, graduations, etc.) so please call and make your reservations as soon as possible.

To make a reservation using the VERTEX RATE: 

 Call the Royal Sonesta Hotel direct 617-806-4200; or
 Call the Vertex Travel Dept: 617-44-6225; or
 Have your travel agency book the VERTEX RATE.

Cancellation policy for The Royal Sonesta Hotel is: 

 By 6 PM, 24 hours prior to date of arrival.

The hotel is a 7-12 minute walk to the Vertex site. The hotel can provide complimentary shuttle service, so please inquire at GUEST SERVICES for available times to use the 14-passenger van to the meeting.

Confirmed and tentative speakers

  • Christopher Bayly, Merck-Frosst
  • Scott Brown, Abbott
  • David Case, Rutgers
  • Christopher Chipot, Nancy Université/UIUC
  • Matthew Clark, Pharmatrope
  • John Chodera, UCB
  • Tom Darden, OpenEye
  • Richard Dixon, Vertex
  • John van Drie, consultant
  • Fernando Escobedo, Cornell
  • Jonathan Essex, University of Southampton
  • Hideaki Fujitani, University of Tokyo
  • Emilio Gallicchio, Rutgers University – BioMaPS Institute
  • Michael Gilson, CARB, U Maryland
  • Marti Head, GSK
  • Viktor Hornak, Merck
  • Bill Jorgensen, Yale
  • Gerhard König (Boresch group), Universität Wien
  • Julian Michel (Joregensen group), Yale
  • David Minh, Argonne National Laboratory
  • David Mobley, UNO
  • Mark Murcko, Vertex
  • Vijay Pande, Stanford
  • Andrew Pohorille, NASA AMES
  • Régis Pomès, Toronto
  • Enrico Purisma, NRC-BRI
  • Pengyu Ren, UT Austin
  • Julia Rice, IBM Alamden
  • Sereina Riniker (van Gunsteren's group), ETH Zurich
  • Benoît Roux, U Chicago
  • Woody Sherman, Schrodinger
  • Michael Shirts, UVa
  • Thomas Simonson, Ecole Polytechnique, France
  • Harry Stern, University of Rochester
  • William Swope, IBM Almaden
  • Yi Wang (from McCammon group), UCSD
  • Jeff Wereszczynski (from McCammon group), UCSD
  • Marcus Weber, Zuse Institute Berlin
  • Huafeng Xu, DESRES
  • Wei Yang, FSU
  • Dan Zuckerman, U Pittsburgh

Non-speaking attendees

  • Kim Branson, Vertex
  • Pavel Klimovich (Mobley lab), UNO
  • Derek Lowe, Vertex
  • Gabriel Rocklin (Dill lab), UCSF
  • Pat Walters, Vertex
  • Eric Manas, GSK
  • Devleena Shivakumar, Schrodinger
  • Yujie Wu, Schrodinger
  • Kathryn Loving, Schrodinger
  • Mike Schnieders, Stanford
  • Chris Neale, University of Toronto
  • Jeff Wiseman, Pharmatrope
  • Tom Darden, OpenEye
  • Mikolai Fajer (McCammon group), UCSD
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