Tokyo, Japan • June 5-6, 2014
We are pleased to report the success of this year's JCUP V meeting. For those of you who were able to attend, thank you for your participation. To view a portion of the presentations that have been made available to the public, please click on the title links in the program schedule below.
JCUP is OpenEye's annual Japanese science meeting. An off-shoot of our CUP meeting held in Santa Fe, this meeting aims to bring together our Japanese users with other leading scientists both inside and out of OpenEye to discuss the challenges of drug discovery.
We are very pleased to announce that we will commence JCUP V as follows:
A Message from the Organizer of JCUP V
This year's JCUP features a variety of dimensions to consider within drug discovery and development. It will feature speakers at various career stages, from current graduate students to seasoned industrial veterans. Further, a wide scale of approaches will be on hand, beginning with traditional physical- and physicochemical-based methods up to big data scales, providing an ideal opportunity for participants to consider how each scale impacts the research and industrial processes. This is expected to pave the way to an enlightened and exciting discussions for all attendees.
– J.B. Brown (Kyoto University, JCUP V Organizer)
JCUP is an informal gathering of researchers, so please attend in casual attire.
JCUP V Venue:
Ohtemachi-SunSky Room
Asahi Seimei Building 27F Room A
2-6-1 Ohtemachi Chiyoda-ku, Tokyo 100-004 Japan
TEL: +03-3270-3266
Access: JR Tokyo Station (Yaesu-North Entrance, Nihonbashi Exit)
Subway: Tokyo Metro, Ohtemachi-station (B-6 exit)
Schedule:
Thursday, June 5
- 10:00 - Registration
OpenEye Session 1
- 10:30 - J.B. Brown (Kyoto University, JCUP V organizer)
Opening Remarks
- 10:40 - Anthony Nicholls (OpenEye Scientific Software, CEO)
Welcoming Remarks
- 11:00 - A. Geoffrey Skillman (OpenEye Scientific Software, SVP)
BROOD & pKa_Prospector Tools used by chemists - 11:30 - Hideyuki Sato (OpenEye Japan)
OpenEye Lunch Time Seminar 1
- 12:00 Ryuichiro Hara (OpenEye Japan)
Analyzing your data with OpenEye Toolkits
Poster Session
- 13:00 - Posters - (90 min.)
- Denny Elking and Laszlo Fusti-Molnar (OpenEye)
Sampling Crystal Structures with Force Field Energy
- Laszlo Fusti-Molnar (OpenEye)
Quantum refinements of crystal structures: With our new pseudopotentials using freeQuantum Espresso
- Denny Elking, Laszlo Fusti-Molnar and Stan Wlodek (OpenEye)
Making Szybki Cool : Hessian optimization and Multipoles
- Terry Stouch, Geoff Skillman, David Buttar, Tom Darden, Anthony Nicholls (OpenEye)
One Parameter QSAR – Prediction by Generalized Similarity (PGS)
- Paul Hawkins, Jose Batista, Gregory Warren (OpenEye)
SiteHopper: A Unique Tool for Binding Site Comparison
- J. Michael Word, Matthew T. Geballe (OpenEye)
SZMAP TK: Working With Water
- Krisztina Boda, Anthony Nicholls, Bob Tolbert (OpenEye)
Chemistry is Beautiful
- Gregory Warren, Paul Hawkins, Hideyuki Sato (OpenEye)
OEDocking
Molecular Modeling Session 1
- 14:30 - Yoshiyuki Ogino (Waseda University)
Experimental and theoretical analyses for molecular behavior of thalidomide-related chiral drugs: toward a comprehensive understanding of complex metabolic systems
- 15:00 - Ken Brameld (Principia Biopharma)
Residence Time by Design Utilizing Tailored Reversible Covalent Inhibition
- 15:45 - Mark Agostino (Curtin University, Australia)
Computational mapping approaches for studying carbohydrate-protein recognition
- 16:30 - Break (15 min.)
- 16:45 - Kentaro Kawai (Kaken Pharmaceutical)
De Novo Design of Drug-Like Molecules by a Fragment-Based Molecular Evolutionary Approach
- 17:15 - Carleton Sage (Arena Pharmaceuticals)
Ligand and homology modelling for GPCR drug discovery
- 18:00 - Banquet
Friday, June 6
Molecular Modeling Session 1 (cont.)
- 10:00 - Arnout RD Voet (Riken)
Computational design of a self-assembling symmetrical β-propeller
OpenEye Session 2
- 10:30 - Anthony Nicholls (OpenEye Scientific Software, CEO)
When is a Water Molecule a Part of the Protein? When is it a Part of the Solvent? Answer: It's a Continuum
- 11:00 - Christopher Bayly (OpenEye Scientific Software)
Entropy, ligand strain, and ligand flexibility - 11:30 - Denny Elking (OpenEye Scientific Software)
Polymorph Crystal Prediction Methods
OpenEye Lunch Time Seminar 2
- 12:00 - Hideyuki Sato (OpenEye Japan)
- ROCS updates
Statistical and Big Data Modeling
- 13:00 - Nelson Hayes (Hiroshima University)
Challenges in somatic mutation calling in virus-induced hepatocellular carcinoma
- 13:30 - Ryo Kunimoto (Asubio Pharma)
Analysis of large-scale virtual screening data generated by the K-supercomputer project
- 14:00 - Hiromasa Kaneko (The University of Tokyo)
Virtual Sensors Predicting Drug Product Quality with Chemoinformatic Techniques
- 14:30 - Break and Posters (30 min)
Molecular Modeling Session 2
- 15:00 - Midori Kamimura (Teijin Pharma)
The inhibitory mechanism analysis of human chymase specific inhibitor TJK002
- 15:30 - Jonas Bostrom (AstraZeneca)
Electrostatic Similarities, Molecular Alignments and SAR transfer – Case Stories of AZD6564
- 16:15 - David Mobley (University of California, Davis)
Making alchemical free energy calculations practical for drug discovery: What will it take and where do we stand
- 17:00 - Close
Participation Fees
Free
JCUP events