CUP is OpenEye's annual scientific meeting held at La Fonda on the Plaza in Santa Fe designed to bring together top Scientists, Customers, Users, and Programmers to discuss major challenges in drug discovery. The event will feature 6 half-day sessions, including a session to highlight 25 years of CUP and two keynote speakers.
The full CUP XXV event agenda is below:
Tuesday, March 10, 2026
8:00 Registration opens
9:00 Opening Remarks – Louis Culot & Geoff Skillman
9:30 Novel Hits from Beyond the Known: A New Era of Discovery with ROCS X – Matt Geballe
10:00 Break
10:30 Binding Affinity Predictions That Won't Slow You Down – Hyesu Jang
11:00 Bricks and Mortar for a Digital World – Paul Hawkins
11:30 Improving the Core: Not Resting on Our Laurels – Greg Bakken
12:00 Lunch
2:00 Better Drug Discovery Starts with AI + Physics in SPRUCE – Jesper Sørensen
2:30 You Asked, We Delivered: Target Exploration and Pocket Detection in the GLP-1 Receptor – David LeBard
3:00 Break
25 Years of CUP
3:30 Challenging Scale Constraints in Computationally-Enabled Medicine Design - Eric Manas, SVP, Medicine Design, Treeline Biosciences
4:00 OpenEye Toolkit-Driven Data Science in Notebooks – Scott Johnson, Scientific Associate Director, Computer-Aided Drug Design, Bristol Myers Squibb
4:30 OpenADMET – Raising the Bar on ADMET Prediction With Open Science – Pat Walters, Chief Scientist, OpenADMET
5:00 Break
5:15 Frank K. Brown Industry Perspective “Putting Computational Molecular Design on the Critical Path”– Stephen Johnson, Vice President, Bristol Myers Squibb
6:30 Dinner
Wednesday, March 11, 2026
8:00 Registration opens
Morning Session – Affinity and Developability in Hit-to-Lead and Lead Optimization
9:00 Too Hot, Too Cold, or Past Midnight? Statistical Considerations in Lead Optimization from Goldilocks and Cinderella – Chris Neale
9:30 OpenFE in Action: Benchmarking Free Energy Calculations Together – Hannah Baumann, OpenFree Energy, Open Molecular Software Foundation
10:00 Break
10:30 Predictive Power at Scale: Robust Library Prioritization with NES and FEP+ – Ying Yang, Genentech
11:00 Opening the ML Potency Prediction Black Box: 3DQSAR for Actionable Lead Opt.– Shayne Wierbowski, Pfizer Inc.
11:30 Beyond RBFE: Free Energy for All Your Modalities – Julien Michel, University of Edinburgh & OpenBioSim
12:00 Lunch
Afternoon Session – Drugging the Undruggable: Unlocking New Targets with Modern Solutions
2:00 Target X: An Unobstructed View of Pockets – Neha Vithani
2:30 Decoding Conformational Ensembles to Leverage Entropy for Function and Design – Stephanie Wankowicz, Vanderbilt University
3:00 Multiscale Molecular Simulations Reveal Kinetic Allostery in the Nucleosome – Sharon Loverde, CUNY College of Staten Island
3:30 Comparative Canine-Human Multi-Omics to Identify Protein Targets and Synergistic Drug Combinations for Human Osteosarcoma – Greg Tawa, National Institutes of Health
4:00 Break
4:30 The Levinthal Lecture “Multiscale Computational Microscopy for In Situ Protein Dynamics & Therapeutic Design” – Rommie Amaro, Distinguished Professor, University of California, San Diego
6:00 Poster Session
Thursday, March 12, 2026
8:00 Registration opens
Morning Session – Beyond Large Libraries: Generative Design for Hit ID and Optimization
9:00 Passions, Practicals, and Punctilios in Generative Design – Cooper Jamieson, Gilead Sciences
9:30 Scaling Generative Models at Inference Time for Drug Discovery – Yuanqi Du, Cornell University
10:00 Break
10:30 Interaction-Aware Generative Design for Bioisosteric Drug Design with ShEPhERD – Kento Abeywardane, MIT
11:00 Comparing Molecules Generated by MMPDB and REINVENT4 With Ideas from Drug Discovery Design Teams– David Huggins, MSK Therapeutics (Tx) BridgeLabs, Memorial Sloan Kettering Cancer Center, Bronk Laboratory
11:30 From Enumeration to FEP: The Autonomous Design Flywheel – Vishnu Sresht, Genentech Inc.
12:00 Lunch
Afternoon Session – Propagating Conformations Using AI/ML and Other Advanced Techniques
2:00 Shedding Light on Cancer Through ML-Driven Conformational Sampling of Kinases – Brenda Rubenstein, Brown University
2:30 Pearl: A Foundation Model for Small Molecule Drug Discovery – Frank Pickard, Genesis Molecular AI
3:00 Break
3:30 NeuralPLexer3: A Step in the Direction of Fully AI-Enabled Structure-Based Drug Design – Mia Rosenfeld, Iambic Therapeutics
4:00 Developing a Generalizable Force Field Protocol for Non-Canonical Linkages in Macrocyclic Peptides – Yisel Martinez Noa, University of Florida
4:30 PropMolFlow: A Property-Guided Molecule Generation with Geometry-Complete Flow Matching – Mingjie Liu, University of Florida
5:00 Closing Remarks – Louis Culot
6:00 Conference Dinner
Hotel Reservations:
Discounted Hotel Rates at La Fonda are available until February 16th and can be booked here or by calling 1 (800) 523 5002.
Penny J. Gilmer Memorial Grant:
To encourage scientists starting out in the computational chemistry field, OpenEye awards several travel grants to CUP. These grants are available to graduate students and post-docs whose experiences exemplify Prof. Gilmer’s legacy of encouraging diversity and broadening participation, which she believed led to new perspectives in chemistry. Apply here.