This years CUP event was held March 6-8, 2018 at the Inn and Spa at Loretto in Santa Fe, NM.
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 Nicholls, Orion 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 -Frank K. Brown Address: Industry Perspective - Juan Alvarez, Executive 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 Allen, Silicon Therapeutics
- 10:00 - Break
- 10:30 - “WESTPA: High-performance software for simulating long-timescale processes with rigorous kinetics” - Lillian Chong, University of Pittsburgh
- 11:00 - “Mechanistic model of small molecules membrane permeability and their structure-kinetics relationship” - Viktor Hornak, Novartis
- 11:30 - “The BLUES report”, David Mobley, UC Irvine
- 12:00 - Lunch
Afternoon Session: Automation and Large-scale
- 2:00 -"MMDS at Merck: Wrangling Structural Data to Lay the Groundwork for the Future" - 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