Tokyo, Japan • May 19-20, 2016
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.
About JCUP VII (2016)
This year, JCUP will feature two prominent themes: Structure and Industry. Structure-based science that is rooted in biophysics and quantum chemistry will be a focus, with both domestic non-profit speakers and international industrial speakers all on hand to present their experience. Key industry-leading, senior-level international speakers who sit on the front lines of translationally-relevant projects will undoubtedly add to the excitement of JCUP. With additional time for networking and exchange of ideas included, this year’s JCUP is sure to be one of the best to date.
– J.B. Brown, (Kyoto University, JCUP VII Facilitator)
JCUP VII Program
Thursday, May 19, 2016
- 10:00 - Registration
Morning Session
- 10:30 - Anthony Nicholls (CEO OpenEye)
Welcoming Remarks
- 11:00 - Brock Luty (Dart NeuroScience)
Bringing the Science back into Commercial Compound Ordering
Luncheon Seminar
- 11:45 - Ryuichiro Hara (OpenEye Japan)
Toolkit Updates
- 12:30 - Break - 15 min.
OpenEye Session
- 12:45 - Bob Tolbert and Geoff Skillman (OpenEye)
Cloud infrastructure and Orion Demo 1: Projects and Proteins
- 13:30 - Hideyuki Sato (OpenEye Japan)
FastROCS: Enabling large scale ligand-based virtual screening with extreme fast speed
Poster Session
- 14:00 - Posters (2 hours)
- Yoshihiro Yamanishi, Yasuo Tabei and Masaaki Kotera (Tokyo Institute of Technology)
Metabolome-scale de novo pathway reconstruction using regioisomer-sensitive graph alignments
- Hiroshi Izumi (National Institute of Advanced Industrial Science and Technology (AIST)
Proposal of Conformational Code Rules for 3D Chemical Structural Search
- Shinri Horoiwa, Yoshiaki Nakagwa, Masahiro Miyashita, and Hisashi Miyagawa (Graduate School of Agriculture, Kyoto University)
Application of a modified MM-PBSA protocol using Freeform for the analysis of the binding of molting hormones to their receptor
- Yuichi Amemiya (Tokyo Denki University)
Design of specific ligands for GPCR heterodimerization
- Wataru Nemoto (Tokyo Denki University)
GGIP: GPCR-GPCR interaction pair predictor
- Vincent J. Huber, Mika Tsujita and Tsutomu Nakada (Center for Integrated Human Brain Science, Brain Research Institute, University of Niigata)
Recent progress in the development of small-molecule scaffolds for Aquaporin ligands
- Kun-Yi Hsin (Okinawa Institute of Science and Technology Graduate University (OIST))
Application of network pharmacology-based prediction and analysis
- Ashutosh Kumar and Kam Y. J. Zhang (Structural Bioinformatics Team, Center for Life Science Technologies, RIKEN)
A pose prediction approach based on ligand 3d shape similarity
- Dileep K. V. and Kam Y. J. Zhang (Structural Bioinformatics Team, Center for Life Science Technologies, RIKEN)
Understanding the cross reactivity of thrombin specific aptamers through molecular modelling
- T. Matsuzaki, T. Tanaka, K. Ikeda, H. Komatsu and M. Hosoda (Interprotein Coorporation)
New SBDD based on Original Algorithm INTENDD® - SBSG®
Molecular Dynamics
- 16:00 - Stephan Irle (Nagoya University)
Molecular dynamics investigation of the binding of auxin derivatives to auxin binding protein 1 (ABP1)
- 16:30 - Ryuji Tanimura (Toray)
Efficient and accurate binding free energy calculation for protein-ligand complex using the energy representation method
- 17:00 - Break - 10 min.
Philosophy of Drug Design
- 17:10 - Martin Stahl (Roche)
How many molecules does it take to tell a story? Case studies, language and an epistemic view of medicinal chemistry
- 18:00 - Banquet (2 hours)
Friday, May 20, 2016
- 9:30 - Registration
Ligand and Structure-based Drug Discovery
- 10:00 - Haruki Nakamura (Osaka University)
New Methods for Structure Guided Drug Development
- 10:30 - Georgia McGaughey (Vertex Pharmaceuticals)
Shaping Suvorexant: Application of Experimental and Theoretical Methods for Driving Synthetic Design
- 11:15 - Istvan Enyedy (Biogen)
Combining Ligand and Protein Structure Methods in Drug Discovery
Luncheon Seminar
- 12:00 - Geoff Skillman (OpenEye)
Orion Demo 2: Modeling with Orion
- 13:00 - Break - 15 min.
OpenEye Session
- 13:15 - Bob Tolbert (OpenEye)
SiteHopper
- 13:45 - James Haigh (OpenEye)
Custom Coding with OpenEye Toolkits
- 14:15 - Tom Darden (OpenEye)
Using Physics to predict solubility and polymorphism of drugs
- 14:45 - Break - 15 min.
Fragment-based Drug Discovery
- 15:00 - Hideyoshi Fuji (Astellas)
Fragment X: Development of 3D interaction pattern database and its application in drug design
- 15:30 - Satoru Nagatoishi (The University of Tokyo)
Biophysical approach to find the inhibitors of CapF and ERK2 enzyme in FBDD
- 16:00 - Closing
The previous JCUP events