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2015-06 | JCUP VI | Tokyo, JP

2015-06 | JCUP VI | Tokyo, JP

Tokyo, Japan • June 4-5, 2015

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.

  • A message from the organizer of JCUP VI
    This year’s JCUP will showcase a variety of modeling methodologies, with a continued focus on protein-ligand interactions, but with an additionally refined emphasis on statistical validation for conclusions. As structural biology projects continue to progress, crystal packing and key water molecules are crucial areas that will receive focus at this meeting. Special attention will be given to leveraging cloud computing for productivity gains. With extended time for interaction among participants, this years JCUP is bound to be beneficial to everyone in molecular modeling and pharmaceutical-related fields.
    – J.B. Brown, (Kyoto University, JCUP VI Facilitator)

    JCUP is an informal gathering of researchers, so please attend in casual attire.

    JCUP VI 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)

    Registration and Introductions

    10:00 - 10:30 Registration
    10:30 - 10:35 J.B. Brown Kyoto University, JCUP VI Facilitator - Opening Remarks
    10:35 - 10:55 Anthony Nicholls CEO OpenEye - Welcoming Remarks

    Structure-Activity Relationships and Statistical Modeling

    10:55 - 11:25 Anthony Nicholls CEO OpenEye - Simple Models vs Machine Learning in Drug Discovery
    11:25 - 11:55 Yuichi Koretaka Shionogi - Virtual and Real World Data
    11:55 - 12:25 Ken-ichi Mori Astellas - SAR-by-FMO: getting a deep insight from SAR and protein data by fragment molecular orbital method
    12:25 - 12:30 Break

    Luncheon Seminar

    12:30 - 13:30 Ryuichiro Hara OpenEye Japan - Toolkits overview and key updates
    13:30 - 13:35 Break

    OpenEye Science and Products

    13:35 - 14:05 Geoff Skillman OpenEye, SVP - New OpenEye releases: Toolkits and BROOD
    14:05 - 14:35 Hideyuki Sato OpenEye Japan- Filling in the missing pieces in our protein-based drug discovery
    14:35 - 15:05 Bob Tolbert OpenEye, CTO, SVP - Introduction to Orion, The OpenEye Cloud Platform
    15:05 - 15:15 Break

    15:15 - 16:40 Poster Session

    • Taiyo YOKOI, Yoshiaki NAKAGAWA, Hisashi MIYAGAWA (Graduate School of Agriculture, Kyoto University)
      Structure-activity relationship of imidazothiadiazole-type ecdysone agonists and prediction of their binding modes to the ecdysone receptor
    • Ashutosh Kumar and Kam Y. J. Zhang (RIKEN)
      Application of Shape Similarity in Pose Prediction and Virtual Screening
    • Philip Prathipati and Kenji Mizuguchi (National Institute of Biomedical Innovation Health and Nutrition)
      Pose and affinity predictions of fXa,SYK and TrmD ligands for CSAR-2014: application of an integrated ligand and protein structure based approach
    • Ashutosh Kumar, Akihiro Ito, Misao Takemoto, Minoru Yoshida, and Kam Y. J. Zhang (RIKEN)
      Discovery of Novel SENP Inhibitors Utilizing Structure Based Virtual Screening
    • Masaaki Kotera (Tokyo Institute of Technology)
      Metabolome-scale de novo pathway reconstruction using regioisomer-sensitive graph alignments
    • Arnout RD Voet, Hiroki Noguchi, Chris Addy, Kam Zhang, Jeremy Tame (RIKEN)
      RE3Volutionary Computational Design of symmetric proteins
    • Shota Uehara, Kazuhiro Fujimoto and Shigenori Tanaka (Kobe University)
      Protein-ligand docking using artificial bee colony algorithm
    • Kun-Yi Hsin, Yukiko Matsuoka, Samik Ghosh and Hiroaki Kitano (OIST)
      Combining machine learning systems and multiple docking simulations for network pharmacology
    • Anupriya Kumar, Jae Wook Lee, Tsuyoshi Hirota, Stephan Irle, and Steve A. Kay (Nagoya University)
      Predicting Circadian Rhythm Modulators using Ligand Field Points and Machine Learning Approaches
    • Rojan Shrestha, Kam Y. J. Zhang (RIKEN)
      FRAP: fragmentation and reassembly method for ab initio phasing with de novo models
    • Hideyuki Sato (OpenEye Japan Co., Ltd)
      Practical Examples with Cloud Computing and OpenEye virtual screening tools
    • James A. Haigh (OpenEye Scientific Software Inc.), Ryuichiro Hara (OpenEye Japan Co., Ltd)
      Toolkits: what do you want to do? A summary of toolkit projects

    Development with OpenEye Toolkits

    16:40 - 17:25 Paul Watson Arena Pharmaceuticals - OpenEye Toolkits in Drug Discovery: Past, present and future
    17:25 - 17:55 Paul Hawkins OpenEye, Applications Science Group Leader - Docking covalent ligands: rapid new method development with OE Toolkits
    18:00 - 20:00 Banquet

    Friday, June 5, 2015

    Drug leads: discovery, repositioning and viability

    10:15 - 11:00 Daniel Reker ETH Zurich - Drug-target prediction for novel chemical structures and natural products
    11:00 - 11:30 Yoshihiro Yamanishi Kyushu University - Systematic drug repositioning for a wide range of diseases with computational approaches
    11:30 - 12:15 Jonathan Baell Monash University - Computational filters to recognise PAINS and other assay interference compounds: strengths and weaknesses
    12:15 - 12:25 Break

    Luncheon Seminar

    12:25 - 13:25 Hideyuki Sato OpenEye Japan - OpenEye updates
    13:25 - 13:40 Break

    Structural Modeling: Challenging targets and luck

    13:40 - 14:10 Vincent Huber Niigata University - Seeing inside the channel: SZMAP as a tool for studying aquaporin water
    14:10 - 14:55 Steve St-Gallay Sygnature - Structure based compound design: How lucky do you need to be?
    14:55 - 15:10 Break

    Iterative experimental and computational modeling

    15:10 - 15:40 Jun Moriya Eisai - Structure-based development of a novel protein-protein interaction inhibitor targeting TRAF6
    15:40 - 16:25 John Chodera Memorial Sloan-Kettering Cancer Center - Redesigning drug design
    16:25 - 16:30 - Closing Remarks

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