CUP XXII was held March 14-16, 2023 at La Fonda on the Plaza in Santa Fe, NM.
CUP is OpenEye's annual scientific meeting held in Santa Fe where we bring together top Scientists, Customers, Users, and Programmers in the industry to discuss the challenges in drug discovery.
CUP XXII included the usual roster of industry, academic and OpenEye speakers and scientific discussions, as well as an evening poster session and other social events.
Agenda
Tuesday, March 14
Morning
“Anyone else have an interesting year?” Introduction by Anthony Nicholls, OpenEye
Orion® Update and Vision: Jharrod LaFon, Ashutosh Jogalekar, and Caitlin Everett, OpenEye
Scientific Developments in Floes, Toolkits and Applications: Jesper Sørensen and Shyamal Nath, OpenEye
Permeability Rate Estimation and Mechanism: David LeBard, OpenEye
Afternoon
Lead Optimization Design Cycle in Orion: Christopher Bayly, Hyesu Jang & Matt Geballe, OpenEye
Exploration and Exploitation of the Crystal Polymorph Landscape: Hari Muddana, OpenEye
Turbocharging Gigadock™ Warp with Active Learning of 3D Models: Mark McGann, OpenEye
Cryptic Pocket Detection with Simulated and Experimental Protein Ensembles: Neha Vithani, Steve Muchmore & David LeBard 2nd presentation, David LeBard 3rd presentation, OpenEye
Frank K. Brown Industry Perspective: Kim Branson, GSK: “What Steam Engines can Teach Us About Models: From Modalities to Patients”
Evening
Reception
Wednesday, March 15
Morning
The Levinthal Lecture: Alberto L. Sangiovanni-Vincentelli, Professor, The Edgar L. and Harold H. Buttner Chair of EECS, University of California-Berkeley: “Is Life Sciences the New Frontier of Design Automation?”
Molecular Dynamics-informed Biology
Lillian Chong, University of Pittsburgh: "A tale of two ligands: Challenges to unbinding simulations with weighted ensembles"
Joe Paggi, Stanford University: "How ligands achieve biased signaling at opioid receptors"
Chris Neale, OpenEye: “Exploring CRD mobility during RAS/RAF engagement at the membrane"
Afternoon
Hardware for Computational Chemistry
Andy Hock, Cerebras Systems: “Accelerating discovery with revolutionary compute and large-scale AI"
Martin Herbordt, Boston University: “Scalable molecular dynamics on tightly coupled clusters of FPGAs"
Steve Litster and Zheng Yang, Amazon Web Services: “Potential impact of next generation chipsets: Graviton, Inferentia and Trainium for Healthcare and Life Sciences”
Sumbal Rafiq, VP of Engineering, Cadence Design Systems: "Cadence: Empowering the Global Electronics and System Development Industries"
Evening
Poster Session
Thursday, March 16
Morning
Machine Learning and Physics
Pat Walters, Relay Therapeutics: "There’s no free lunch, but you can get a discount – Applying active learning with free energy calculations”
Yuanqing Wang, Sloan Kettering Institute: “From Espaloma to SAKE: To brew, distill, and mix force fields with balanced briskness, smoothness, and intricacy"
John Chodera, Sloan Kettering Institute: "Alchemy Academy: Teaching free energy calculations to learn"
Richard Walroth, Genentech: “Training on Sparse Datasets Using DFT Calculated Numeric Descriptors”
Afternoon
Modeling other Modalities
Imran Haque, Recursion Pharmaceuticals: “Thanks, I Hate It A Little Less (An update from the world of machine learning)”
Alan Cheng, Merck: "Biologics Design and Rational Serendipity"
Bryce Allen, Differentiated Therapeutics: "Structure-based representation learning to predict event-driven pharmacology”
Scott Brown, Eli Lilly: "Nanomedicine: It’s bigger than you think!"
Anthony Nicholls: Closing Remarks
Evening
Conference Dinner