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2016-03 | CUP XVI | Santa Fe, NM

2016-03 | CUP XVI | Santa Fe, NM

This year at CUP XVI…the First Annual “Penny J. Gilmer Grants” for Women Graduate Students and Post-docs To encourage women starting out in our field, OpenEye is awarding 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. To apply, please contact Beatrice Montoya ( with your proposed topic. Awards will be finalized by the end of January. These grants are named for Penny J. Gilmer, PhD, now the Nancy Marcus Professor Emerita of Chemistry and Biochemistry at Florida State University. Penny, our CEO’s original academic mentor, was the first woman hired as tenure-track faculty at FSU’s Chemistry Department. She has been 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.

Sunday, March 6, 2016

7:00 - 10:00 pm - Welcome Reception - Penthouse Suite

Monday, March 7, 2016

Main Conference - Zuni Ballroom

Morning Session:
9:00 - IntroductionAnthony Nicholls, CEO, OpenEye
9:20  -  “What exactly is a cloud infrastructure?” - Bob Tolbert, CTO, OpenEye
9:45 -  Tea Time
10:15 - “The Demo: OpenEye’s Cloud Platform, Orion” - Geoff Skillman, CSO, OpenEye
11:30 - “How I Learned to Stop Worrying and Love the Cloud” - Laszlo Fusti-Molnar, Senior Scientist, OpenEye
12:00 - Lunch

Afternoon Session:

2:00 - Toolkit Update Krisztina Boda, Head of Toolkits, OpenEye
2:40 - Custom coding at OpenEye James Haigh, Head of Support, OpenEye
3:20 - Science Update Paul Hawkins, Head of Scientific Solutions, OpenEye
4:00 - Tea Time
4:30 - "What needs to be reinvented in drug discovery?", Guy Breitenbucher, Director of Medicinal Chemistry, Dart NeuroScience

7:00 - 10:00 pm - Reception

Tuesday, March 8, 2016

Morning Session: Physics-based Prediction

9:00 -  “Analyzing Intermolecular Interactions with Psi4", Dave Sherrill, Georgia Tech
9:30 -  “Using molecular folding models to quantify weak interactions”, Mark Ams, Allegheny College
10:00 - Tea Time
10:30 - “Protein pKa prediction: How good are we and why it matters”, Marilyn Gunner, CUNY
11:00 - “Quantifying Electrostatic Fields at Protein-Protein Interfaces Through Experiment and Calculation”, Lauren Webb, U. Texas at Austin
11:30 - “Understanding Solid Dispersions: State Functions and Non-Ideal Behavior”, Matt Wessel, Patheon
12:00 - Lunch

Afternoon Session: Computational Infrastructure

2:00 - “GPU-Accelerated Molecular Dynamics and Quantum Chemistry Applications are Changing Research”, Mark Berger, Nvidia
2:30 - “How Merck is transforming its Informatics and Modeling Platform with OpenEye“. Scott Johnson, Merck
3:00 - Jupyter Notebooks as a core facility for CADD Matt Geballe, OpenEye
3:30 - Orion's Belt & Suspenders Jharrod LaFon, OpenEye
4:00 - Tea Time
4:30 - The Levinthal Lecture, Phil Bourne, Associate Director for Data Science, NIH
6:00 - 9:00 pm - Poster session - Tesuque Ballroom

Wednesday, March 9, 2016

Morning Session: Statistical Properties of Molecules

9:00 - “Matched Pairs - Closing the Circle”, Jonas Boström, AstraZeneca
9:30 - “Beyond matched pairs - Multiobjective liability design”, Shana PosyBMS
10:00 - Tea Time
10:30 - “SiteHopper, Getting more out of crystal structures”, Xuan Hong, GSK
11:00 - “Target Repurposing and Illuminating the Ignorome”, Tudor Oprea, UNM
11:30 - “The shape of things to come: Biomarker discovery and drug repurposing using gene co-expression modules”, Greg Tawa, NIH
12:00 - Lunch

Afternoon Session: Analysis of Data

2:00 - “Visualizing SAR – Show me something I don’t already know ”, Pat Walters, Vertex
2:30 - “Binding free energy calculations: Getting from 'not even wrong' to 'wrong' to 'not wrong'?”, Kim Sharp, U. Penn
3:00 - Tea Time
3:30 - SnowFlake: How to analyze VS screening results  Paul HawkinsOpenEye
4:00 - Censorship and FreeForm of Expression Matt Lee, Lilly
4:30 - Wrap up, Anthony Nicholls, OpenEye Scientific
5:00 - Meeting Close
6:00 - Conference Dinner - Rio Chama Steakhouse - 414 Old Santa Fe Trail, Santa Fe, NM