2014 Workshop on Free Energy Methods in Drug Design

This conference is in the active planning stage; please check back regularly for additional information!

The 2014 Workshop on the State of Free Energy Calculations in Drug Design
Dates: May 19th-21st, 2014
Venue: Vertex Pharmaceuticals, Boston, MA (Fan Pier location)

Introduction

This workshop focuses on free energy techniques—the latest innovations and use cases, force field parameterization as it touches these techniques, and sampling practices, among other things. We as organizers believe that these techniques are even closer than before to making an impact in appropriate drug discovery applications, by allowing physics-based prediction of physical properties such as binding affinity, selectivity, solubility, and membrane permeability. However, a number of challenges still remain. This workshop provides a unique opportunity to assess where we are today and what challenges must be tackled next to bring the potential of free energy techniques to bear on real-world applications. We also seek to identify particular problems in drug discovery where these methods can have an impact.

Our goal in this workshop is to bring together experts from pharma and supporting industries, as well as academia, in an intense and focused workshop to identify challenges and help chart the path forward. We are particularly interested in hearing about use cases, pitfalls and their solutions, and so on. We also firmly believe we can learn a great deal from failure, so we hope participants will go beyond just highlighting success stories to provide more detailed insight into successes and failures.

Organizers

• Kim Branson, Hessian Informatics email
• John Chodera, Memorial-Sloan Kettering Cancer Center email
• Richard Dixon, Vertex email
• David Mobley, University of California-Irvine email
• Vijay Pande, Stanford University email
• Michael Shirts, University of Virginia email

Differences from previous workshops

We are hosting the workshop in a new venue: Vertex's auditorium in Boston, rather than at the Cambridge site. This means:

• More room. Although the number of speakers will not change, the number of participants will be able to expand to approximately 90.
• No confidentiality agreements. The auditorium is outside the "protected zone", which should hopefully allow a much bigger range of speakers.
• We are also making a bigger effort to get more industry participation, with a goal that at least 1/3 of the talks are from industrial researchers.

Workshop format

There will be a number of talks spaced over three days, with ample time for discussion. We hope to draw talks on several main themes, including:

1. Use cases for free energy techniques in real-world problems where they can or have had an impact;
2. How pharma can best benefit today or in the immediate future;
3. Parameterization of small molecules and proteins and how the latest innovations here affect free energies;
4. Good sampling practices and challenges facing sampling and their impact on free energy estimates, and
5. Design of experimental and simulation studies that could directly demonstrate the utility of free energy calculations in widespread industrial use.

Talks should be focused on addressing these or related aims. As in our previous workshop, 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.

Participation

If you know of anyone wishing to attend but not speak (such as graduate students or postdocs in your lab), they contact us as soon as possible (space is limited) but no later than January 31, 2014. Additional spots may become open after that point, but it will depend on demand. Attendees not invited to present may use the form linked here: Attendee registration form.

There are a small number of slots available for non-invited presentations; if you are interested, please contact Michael Shirts (michael.shirts@virginia.edu)

Confirmed Speakers

• Robert Abel, Schrodinger
• Chris Bayly, OpenEye
• Charlie Brooks, U. of Michigan
• Christoph Chipot, U. of Illinois
• Clara Christ, Bayer
• John Chodera, Memorial-Sloan Kettering Cancer Center
• Gianni de Fabritiis, Universitat Pompeu Fabra
• Jose Duca, Novartis
• JW Feng, Genentech
• Emilio Gallicchio, CUNY-Brooklyn
• Marti Head, GSK
• Ron Levy, Rutgers
• Alan Mark, U. Queensland
• David Mobley, U. of California-Irvine
• Chris Oostenbrink, University of Natural Sciences and Life Sciences, Vienna
• Vijay Pande, Stanford
• Enrico Purisima, National Research Council Canada
• Pengyu Ren, U. of Texas
• Michael Shirts, U. of Virginia
• Mike Schnieders, U. of Iowa
• Pat Walters, Vertex
• Huafeng Xu, D. E. Shaw Research
• Wei Yang, Florida State

Registration, lodging and meal costs

There is no registration fee. We regret that we are unable to provide funding for travel and lodging at this time, but group discounts will be arranged for lodging. Breakfast, lunch, and coffee will be provided at the venues on the days of the conference. Schrodinger will be sponsoring refreshments for a poster session one evening, and we are recruiting sponsors for a group dinner another evening (Open Eye is participating, we are looking for others). If your organization is interested in sponsoring, please contact Michael Shirts (michael.shirts@virginia.edu).