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CUP XIX - Santa Fe | March 5-7, 2019

CUP XIX - Santa Fe | March 5-7, 2019

CUP XIX was held March 5-7, 2019  at the Inn and Spa at Loretto in Santa Fe, NM.  CUP is OpenEye's annual scientific meeting held in Santa Fe, NM where we bring together top Scientists, Customers, Users, and Programmers in the industry to discuss the challenges in drug discovery.

Monday, March 4 - Orion PreCUP Day

  • 8-12:00 pm -  Orion Technical Meeting (for Launch Partners)
  • 2-5:00 pm  -  Orion Introduction and Hands-on (Open to all - bring your laptop)
  • 7:30pm –  Welcome Reception

Tuesday, March 5 - Day 1

Morning Session: OpenEye Updates
  • 9:00 - “Welcome to CUP” - Anthony Nicholls, CEO, OpenEye
  • 9:30 - “An Orion Demonstration” - Paul HawkinsOpenEye
  • 10:30 - Tea Break
  • 11:00 - “Orion Programming” - Matt Geballe
  • 11:30 - “Updates on Toolkits and Products” - Geoff Skillman
  • 12:00 - Lunch

Afternoon Session: OpenEye Updates - continued.

  • 5:15 - “Frank K. Brown Industry Perspective Talk” - Deborah LoughneyBMS
  • 8:00 - Reception

Wednesday, March 6 - Day 2

Morning Session: Large Scale Modeling

Afternoon Session: Machine Learning on Synthetic Data

  • 2:00 - “Machine Learning in Chemistry: The end of Quantum and the rise of the machines?” - Adrian Roitberg, University of Florida
  • 2:30 - “Improving accuracy and uncertainty quantification in quantum chemistry with neural networks” - Rob McGibbonD. E. Shaw Research
  • 3:00 - Tea Break
  • 3:30 - “Machine Learning and Large-scale Torsion Scanning” - Greg Bakken, Pfizer
  • 4:00 - “In autodiff we trust: training molecular dynamics with modern machine learning” - Yutong Zhao, Relay Therapeutics
  • 4:30 - Break
  • 4:50 - “The Levinthal Lecture” - Pat WaltersRelay Therapeutics
  • 6:00 - Poster Session -  buffet dinner and open bar

Thursday, March 7 - Day 3

Morning Session: Concepts in Model Building

Afternoon Session: Application of Modeling to New Areas

  • 2:00 - “Aggregation modeling from MD” - Vishnu Sresht, Pfizer
  • 2:30 - “Prediction of Higher Selectivity Catalysts by Computer Driven Workflow and Machine Learning” Andrew Zahrt, U. Illinois
  • 3:00 - Tea Break
  • 3:30 - “Infinite dilution activity coefficients… no, really, you should care!” - David Mobley, UC Irvine
  • 4:00 - “Experiment is the new computation” Jens Erik Nielsen, Novozyme
  • 4:30 - “The OpenEye-GSK crystal properties mission” - Tom Darden, OpenEye
  • 5:00 - End of Conference
  • 6:00 - Conference Dinner - Rio Chama Steakhouse, 414 Old Santa Fe Trail, Santa Fe


Fourth Annual “Penny J. Gilmer Grants” for Women Graduate Students & Post-docs

To encourage women starting out in our field, OpenEye is awarding several travel grants (reimbursements for transport and hotel) to female graduate students or post-docs in the US or Canada wishing to attend CUP and present posters or talks.

These grants are named for Penny J. Gilmer, PhD, now the Nancy Marcus Professor Emerita of Chemistry and Biochemistry at Florida State University. Penny, our CEO’s original academic mentor, was the first woman hired as tenure-track faculty at FSU’s Chemistry Department. She has been recognized by several organizations for her work as both a scientist and advocate, including the National Science Foundation, the American Association for the Advancement of Sciences, and the American Association of University Women. In 2008, she was chosen as a Fellow of the Association for Women In Science for her dedication to supporting women in science and engineering.

To apply, please contact Beatrice Montoya with your proposed topic. Awards will be finalized by the end of January.

Hotel Reservations

The meeting will take place at the Inn and Spa at Loretto in Santa Fe, NM. We have a block of rooms reserved there at a special rate of $149 per night. Reserve your room online to ensure you get the conference rate or call 1-866-582-1646 and mention the group code "190227OPEN" to get the OpenEye special group rate. 


Fly into either Albuquerque International Sunport or Santa Fe Municipal Airport.

From Albuquerque International Sunport: Car rentals are available at the airport. The Sandia Shuttle Express leaves directly from the airport and makes several stops in downtown Santa Fe.

From Santa Fe Municipal Airport: Car rentals from Enterprise Rent-a-Car and Budget are available at the airport. Roadrunner Shuttle to downtown Santa Fe is also available within the airport.

Please note: there are no taxi companies with locations at the Santa Fe airport. Service is available through Uber or Lyft.