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CUP XXII - Santa Fe | March 14-16, 2023

CUP XXII - Santa Fe | March 14-16, 2023

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. 


Tuesday, March 14


“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



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”





Wednesday, March 15


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"




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"



Poster Session


Thursday, March 16


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”


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



Conference Dinner