CUP XVIII - Santa Fe | March 6-8, 2018

Posted by OpenEye Scientific on Aug 30, 2017 4:01:00 PM

 This years CUP event will be held March 6-8, 2018 once again at the Inn and Spa at Loretto in Santa Fe, NM. Please note this is a Tuesday through Thursday schedule. 

Registration for the event is now open.

Hotel and transportation information is listed below. We look forward to seeing you in March! If your having trouble with the form above, click here to register.

CUP Agenda: 

Monday, March 5
Orion Partners Programming Day

Tuesday, March 6
Morning Session:

  • 9:00 - Opening Remarks - Anthony Nicholls, CEO, OpenEye
  • 9:20 - Orion Demo - Anthony NichollsOrion Product Manager, OpenEye
  • 10:00 - Break
  • 10:30 - Science Projects
    • Water Modeling - Greg Warren
    • Crystal Modeling - Tom Darden
  • 11:30 - The Open Force Field Initiative - Christopher Bayly
  • 12:00 - Lunch

Afternoon Session:

  • 2:00 - Toolkit Updates - Krisztina Boda
  • 2:25 - Product Updates - Paul Hawkins
  • 2:50 - Orion Modeling Services - Jeff Grandy, VP Sales, OpenEye
  • 3:15 - Break
  • 3:45 - Project Reports
    • Protein Superposition - David Lebard 
    • FastROCS, Fast2D & FastOmega - Perri Needham
    • Shape II & Shape Models - Shyamal Nath
    • Hermites & Hessians for Shape Comparison - Grigory Ovanesyan
    • Integrating MD into Orion - Gaetano Calabro
  • 5:00 - End of Session
  • 5:15 - Industry Perspective - Juan AlvarezExecutive Director, Head of Modeling and Informatics, Merck
  • 6:30 - Reception

Wednesday, March 7
Morning Session: Machine Learning

  • 9:00 -  “Chemogenomic active learning, including an in-depth look at classification metrics" - JB Brown, Kyoto University
  • 9:30 -  “pQSAR: the future is already predicted by the past" - Valery Polyakov, Novartis
  • 10:00 - Break
  • 10:30 - “Complexity or Simplicity and Future Directions for Machine Learning in Drug Discovery” - Brian Goldman, Vertex
  • 11:00 - “Machine Learning and pKa prediction” - Caitlin Bannan, UC Irvine
  • 11:30 - How should we measure success? - Anthony Nicholls, CEO, OpenEye
  • 12:00 - Lunch

Afternoon Session: Machine Learning

  • 2:00 - “Automating Automated Drug Discovery” - Adrian Schreyer, ExScientia
  • 2:30 -Machine Learning: the hero [pharma] deserves, but not the one it needs?” - Steven Kearnes, Google
  • 3:00 - “Boosting Drug Discovery with Machine Learning” - Rishi Gupta, Abbvie
  • 3:30 - Break
  • 4:00 - The Levinthal Lecture, “Health insurance and prediction. Who knew it was complicated?” - Kim Branson, Chief Data Scientist, Lumiata Inc., Chief Technology Officer, Lifespan AI
    6:00 - Poster Session

Thursday, March 8
Morning Session: Practical Molecular Dynamics

  • 9:00 - “Testing the Friesner Conjecture: Are relative free energy calculations always more efficient than absolute?” - John Chodera, Memorial Sloan-Kettering
  • 9:30 - “Optimization of alchemical protocols for relative binding free energy calculations” - Bryce AllenSilicon Therapeutics
  • 10:00 - Break
  • 10:30 -  “WESTPA: High-performance software for simulating long-timescale processes with rigorous kinetics” - Lillian ChongUniversity of Pittsburgh
  • 11:00 - “Mechanistic model of small molecules membrane permeability and their structure-kinetics relationship” - Viktor HornakNovartis
  • 11:30 - “The BLUES report”, David Mobley, UC Irvine
  • 12:00 - Lunch

Afternoon Session: Automation and Large-scale

  • 2:00 - TBA - Scott Johnson & Hua Su, Merck
  • 2:30 -"Leveraging ORION for Large-scale QM Calculations to Accurately Estimate Small Molecule Torsional Strain", Brajesh Rai, Pfizer
  • 3:00 - Break
  • 3:30 - “Large-scale virtual screening and exploration of virtual chemical space” - Christoph Grebner, AstraZeneca
  • 4:00 - Analysis of large scale transcriptomic data coupled to machine learning: Biomarker discovery for complex disease” -  Greg Tawa, NCATS, NIH
  • 4:30 - Meeting Close
  • 6:00 - Conference Dinner


Third Annual “Penny J. Gilmer Grants” for Women Graduate Students and 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 $146 per night. Reserve your room online now to ensure you get the conference rate. Be sure to mention you are attending CUP to receive the special 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.

Topic: Event, CUP, CUP Event