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.
Keynote Speakers:
Frank K. Brown Industry Perspective
Stephen Johnson - VP, New Leads and Computational Sciences at Bristol Myers Squibb
The Levinthal Lecture
Rommie Amaro - Distinguished Professor at University of California, San Diego
Agenda:
Tuesday:
SESSION 1:
Opening
Louis Culot - CVP and GM, Cadence Molecular Sciences
Novel Hits from Beyond the Known: Search Trillion
Matt Geballe - Sr. Scientific Development Architect, OpenEye, Cadence Molecular Sciences
Break
SESSION 2:
Binding affinity predictions that won't slow you down
Chris Neale - Sr. Manager, Scientific Research and Development, OpenEye, Cadence Molecular Sciences
Title TBA
Paul Hawkins - Scientific Product Evangelist, OpenEye, Cadence Molecular Sciences
Building the core: conformers and 3D similarity
Greg Bakken - Group Director, Scientific Research and Development, OpenEye, Cadence Molecular Sciences
Lunch
SESSION 3:
Spruce: More Important than Ever
Jesper Sorensen - Scientific Software Director, OpenEye, Cadence Molecular Sciences
You asked, we delivered: Target Exploration and pocket detection in GLP-1
David Lebard - Scientific Software Director, OpenEye, Cadence Molecular Sciences
Break
SESSION 4: 25 years of CUP
Scott Johnson - Scientific Associate Director, Computer-Aided Drug Design, Bristol Myers Squibb
Eric Manas - SVP, Medicinal Design, Treeline Biosciences
Pat Walters - Chief Scientist, OpenADMET
Break
Keynote: Frank K. Brown Industry Perspective Talk:
Title TBA
Stephen Johnson - VP, New Leads and Computational Sciences at Bristol Myers Squibb
Dinner at Cowgirl
Wednesday:
SESSION 1: Affinity and Developability in Hit-to-Lead and Lead Optimization
Opening the ML Potency Prediction Black Box: 3DQSAR for Actionable Lead Opt.
Shayne Wierbowski - Senior Principal Machine Learning Scientist, Pfizer Inc.
Predictive Power at Scale: Robust Library Prioritization with NES and FEP+
Ying Yang - Principal Scientist, Genentech Inc.
Beyond RBFE: free energy for all your modalities
Julien Michel Professor of Biomolecular Simulation, University of Edinburgh & OpenBioSim
OpenFE in Action: Benchmarking Free Energy Calculations Together
Hannah Baumann, OpenFE
Lunch
SESSION 2: Drugging the Undruggable: Unlocking New Targets with Modern Solutions
Title TBA
Neha Vithani - Scientific Developer II, OpenEye, Cadence Molecular Sciences
Title TBA
Stephanie Wankowicz - Assistant Professor, Vanderbilt University
Title TBA
Huifen Chen - Sr. Scientist, Genentech, Inc.
Title TBA
Wei Yang - Professor, Florida State University
Break
Keynote: The Levinthal Lecture:
Multiscale Computational Microscopy for In Situ Protein Dynamics & Therapeutic Design
Rommie Amaro - Distinguished Professor, University of California, San Diego
Thursday:
SESSION 1: Beyond Large Libraries: Generative design for Hit ID and Optimization
From Enumeration to FEP: The Autonomous Design Flywheel
Vishnu Sresht - Director ML and Computational Chemistry, Genentech Inc.
Passions, Practicals, and Punctilios in Generative Design
Cooper Jamieson - Senior Scientist, Structural Biology and Chemistry, Gilead Sciences
Scaling Generative Models at Inference time for Drug Discovery
Yuanqi Du - Doctoral Candidate - Cornell University
Interaction-aware generative design for bioisosteric drug design with ShEPhERD
Kento Abeywardane - Doctoral Candidate - MIT
Comparing Molecules Generated by MMPDB and REINVENT4 with Ideas from Drug Discovery Design Teams
David Huggins - Principal, Drug Discovery and Development, MSK Therapeutics (Tx) BridgeLabs, Memorial Sloan Kettering Cancer Center, Bronk Laboratory
Lunch
SESSION 2: Propagating Conformations Using AI/ML and Other Advanced Techniques
Shedding Light on Cancer through ML-Driven Conformational Sampling of Kinases
Brenda Rubenstein - Director of Data Science, Vernon K Krieble Professor of Chemistry, Professor of Physics, Brown University
Title TBA
Frank Pickard - Director, Computational Chemistry Methods, Genesis Molecular AI
Title TBA
Mia Rosenfeld - Machine Learning Scientist, Iambic Therapeutics
PropMolFlow: a property-guided molecule generation with geometry-complete flow matching
Mingjie Liu - Assistant Professor in Chemistry, University of Florida
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.