CUP XX was held at La Fonda on the Plaza in Santa Fe, NM, March 10-12, 2020.
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.
Agenda
Orion Pre-CUP Event | Monday, March 9, 2020
Afternoon Pre-CUP Session:- 2:00 – Getting to Know Orion - Hands on (Open to all – please bring your laptop)
- 7:00 – Welcome Reception
CUP Day 1 | Tuesday, March 10, 2020
- 8:00 – Sign in opens. Breakfast buffet on Mezzanine
- 9:00 – “20 CUPs, But Who’s Counting?” – Anthony Nicholls, CEO
- 9:30 – “Orion Update and OpenEye over the years” – Matt Geballe
- 9:45 – “Orion’s 1st Birthday (Party)” – Paul Hawkins
- 10:30 – Break
- 11:00 – “Large Scale Virtual Screening: Some Results” – Geoff Skillman
- 11:30 – “GPU Omega and Friends” – Perri Needham
- 12:00 – Lunch break (on own)
Afternoon Session: OpenEye Updates - continued.
- 2:00 – “Orionic Science: Bioinformatics, CryoEM, Permeability and Augmented Reality” – Matt Geballe
- 3:00 – “Using CSP to help solve Powder Diffraction Structures” – Tom Darden
- 3:30 – “Blind Challenge Predictions of Small Molecule Crystal Structures” – Hari Muddana
- 4:00 – “Your Data is Served: Facilities for Fast Shape, Substructure and Protein Retrieval” – Bob Tolbert
- 4:30 – Break
- 5:00 – Keynote: Frank Brown Industry Perspective
"Casting a Long Shadow; Models & Models of Drug Discovery" – Richard Law, Senior VP, Evotec - 7:00 – Reception
CUP Day 2 | Wednesday, March 11, 2020
Morning Session: Is GCNN Now the Method of Choice for Molecular Properties?- 8:00 – Breakfast buffet on Mezzanine
- 9:00 – “Unifying AI and Biotech to Optimize Drug Discovery” – Evan Feinberg, Genesis Pharmaceuticals
- 9:30 – “Molecular Graph Convolutions: An Industry Perspective” – Ben Chittick, Vertex Pharmaceuticals
- 10:00 – “Leveraging Physiologically Based PK Modelling and Machine Learning to Optimise for Dose”
– Fabio Broccatelli, Genentech - 10:30 – Break
- 11:00 – “LigandNet: A Suite of Ligand Based Predictive Models for Activity and Property Prediction” – Suman Sirimulla, UTEP
- 11:30 – “Quantitative Machine Learning for Protein-Ligand Interactions” – Derek Metcalf, Georgia Tech
- 12:00 – Lunch break (on own)
Afternoon Session: Small Company Perspectives on Drug Design
- 2:00 – “Lean and Mean: Drug Discovery in a Small Biotech” – Matt Lee, Cullgen
- 2:30 – “Building a Spaceship with Lego Blocks: How Orion is Helping a Small Company Scale” – Haotian Li, CTO, Redesign Science
- 3:00 – Break
- 3:30 – “Starving, Science and Improvisation: 23 Years of Drug Discovery in Small Biotechs” – Carleton Sage, Beacon Discovery
- 4:00 – “So you think you can dance? Things I wish I knew about academic drug discovery” – Tudor Oprea, University of New Mexico
- 4:30 – Break
- 4:45 – Levinthal Lecture:
Ed Griffen, Technical Director and Founder, MedChemica
“A Field Manual for Medicinal Chemistry: Towards Real AI in Drug Hunting?” – - 6:00 – Poster Session & Buffet Dinner
CUP Day 3 | Thursday, March 12, 2020
Morning Session: Predicting Chemical Reactions
- 8:00 – Breakfast buffet on Mezzanine
- 9:00 – “Transformer-based Chemical Reaction Prediction and Synthesis Planning” – Philippe Schwaller, IBM Zurich
- 9:30 – "Using Machine Learning to Predict Reaction Conditions" – Hanyu Gao, MIT
- 10:00 – Break
- 10:30 – “Making Virtual REAL: An Approach to a Database of Billions of Make-on-demand Molecules” – Dr. Yurii Moroz, CEO, Chemspace, Scientific Advisor at Enamine
- 11:00 – “Applications of Quantum Chemical Calculations in Supporting Process Research and Development” – Colin Lam, Merck
- 12:00 – Lunch break (on own)
Afternoon Session: Massively Parallel MD
- 2:00 – “Orion: A Parallel Universe for MD” – Christopher Bayly, OpenEye
- 2:30 – “Large-scale Free Energy Calculations with Implicit Ligand Theory” – David Minh, Illinois Institute of Technology
- 3:00 – “Permeability at Scale: WESTPA in Orion” – David LeBard, OpenEye
- 3:30 – Break
- 4:00 – “Rapid, Accurate and Reliable Ligand-protein Binding Free Energy Prediction From Molecular Dynamics Simulation” – Peter Coveney, UCL
- 4:30 – “Large-scale non-equilibrium alchemical free energies with GROMACS and PMX” – Bert de Groot, Max Planck Institute
- 5:00 – End of Conference
- 6:00 – Conference Dinner
- 8:00 – After Dinner Event
Post-CUP Summit | Friday, March 13, 2020
All Day Session: Orion MD Collaboration Summit
Morning Session:
- 8:00 – Breakfast buffet on Mezzanine
- 9:00 – Welcome – Christopher Bayly, OpenEye
- 9:05 – The Orion MD Collaboratory – Christopher Bayly, OpenEye
- 9:20 – Update on the Open Force Field Initiative – John Chodera, Memorial Sloan Kettering-Cancer Center
- 9:40 – LiveCoMS: Helping Us Define Best Practices – David Mobley, University of California, Irvine
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10:00 – Discussion
- 10:30 – Break
- 11:00 – From Scripts to Schema: Developing Interoperable Components for MM and MD Pipelines – Levi Naden, MoISSI
- 11:20 – Discussion
- 11:50 – Summary of Outcomes from the Morning – David Mobley, University of California, Irvine
- 12:00 – Lunch Break
Afternoon Session:
- 1:30 – Analysis, Interpretation, and Presentation of Free Energy Results – Christopher Bayly, OpenEye
- 1:50 – Discussion
- 2:30 – Forum: Industry Hopes for the MD Collaboratory
- 3:00 – Break
- 3:30 – Beyond Free Energy Calculations in the MD Collaboratory – David LeBard and Christopher Bayly, OpenEye
- 4:00 – General Discussion
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4:20 – Wrap Up
Fifth Annual “Penny J. Gilmer Grants” for Women Graduate Students & Post-docs
To encourage women starting out in our field, OpenEye awards 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, who was the Nancy Marcus Professor Emerita of Chemistry and Biochemistry at Florida State University prior to her passing earlier this year on September 19. Penny was our CEO’s original academic mentor and was the first woman hired as tenure-track faculty at FSU’s Chemistry Department. She was 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.