The 6th French-Japanese Workshop on Computational Methods in Chemistry

    The 6th French-Japanese workshop on Computational Methods in Chemistry will take place in Kyoto, Japan on 16-17 March 2016. Just this season we can enjoy the special night festival called "Higashiyama-Hanatouro" around Kiyomizu-temple, Maruyama-Koen, and Shoren-in temple in Kyoto. Very fantastic!

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    [16 March]

    13:00 Opening remarks Prof. Alexandre Varnek, Prof. Kimito Funatsu Prof. Yasushi Okuno (Organizer in Kyoto) Chair: Prof. Kimito Funatsu 13:15 Alexandre Varnek (Strasbourg University) “Chemical reactions mining: Big Data challenge” 13:45 Aki Hasegawa, Yasuhiro Fujihara, Gentaro Morimoto, Yoshinori Hirano, Noriaki Okimoto, Makoto Taiji, Kimito Funatsu (RIKEN, Research Organization for Information Science and Technology, The University of Tokyo) “Chemical Structure Generation for Our Very-Large-Scale Virtual Library” 14:15 Gilles Marcou, Dragos Horvath, Alexandre Varnek (Strasbourg University) “A Measure for QSAR Modelability and for Data Organization” Chair: Prof. Alexandre Varnek 14:45 Jürgen Bajorath (Bonn University) “Activity Prediction for Compounds from SAR Matrices” 15:15 Tomoyuki Miyao, Hiromasa Kaneko, Kimito Funatsu (The University of Tokyo) “Molecular Structure Generation Algorithm for Inverse QSPR/QSAR” 15:45 Yoshihiro Yamanishi (Kyushu University) “Computational drug repositioning using medical big data” 16:15 Departure for Dinner and culture You can easy to access "Higashiyama-Hanatouro" by 15 minutes walk or 5 minutes train from the venue.

    [17 March]

    Chair: Prof. Jürgen Bajorath 9:30 Matheus Escobar, Hiromasa Kaneko, Kimito Funatsu (The University of Tokyo) “Generative Topographic Mapping Similarity Assessment for Anomaly Detection in Chemical Plants” 10:00 Pavel Sirdorov, Helena Gaspar, Gilles Marcou, Alexandre Varnek, Dragos Horvath (Strasbourg University, Kazan Federal university) “Polypharmacologically Competent Mapping of Drug-like Space” 10:30 – 10:45 Break Chair: Dr. Dragos Horvath 10:45 Masatoshi Hamanaka, Kei Taneishi, Hiroaki Iwata, and Yasushi Okuno (Kyoto University, RIKEN, Foundation for Biomedical Research and Innovation) “Prediction of Compound-Protein Interactions based on Deep Learning” 11:15 Kiyoshi Hasegawa(Chugai Pharmaceutical Co.) “POPLS (Parallel Orthogonalized Partial Least Squares) Analysis of 3D-QSAR Studies for Making Chemical Interpretations More Feasible” 11:45 Thierry Langer (University of Vienna) “Chemical Feature-based 3D Pharmacophores: Current and Futures Aspects” 12:15 Lunch Chair: Dr. Umpei Nagashima 13:15 Takashi Kamachi, Kazunari Yoshizawa (Kyushu University) “Low-Mode Conformational Search Method with Semiempirical Quantum Mechanical Calculations: Application to Enantioselective Organocatalysis 13:45  Kenji Hori (Yamaguchi University) “Development of Fast Evaluation of Potential Synthesis Routes using Transition State Data Base(TSDB) “ 14:15 Tsutomu Kawatsu, Masanori Tachikawa (Yokohama City University) “A role of the nuclear quantum fluctuation in the methyl rotation of the protonated cyclopropane” 14:45 – 15:00 Break Chair: Prof. Thierry Langer 15:00 Megumi Kayanuma, Mitsuo Shoji, Yasuteru Shigeta (University of Tsukuba) “Theoretical Study on the Reaction Mechanisms of Nitrile Hydratase” 15:30 Hiromasa Kaneko, Kimito Funatsu (The University of Tokyo) “Partial Derivative of Data Density Estimation Mode for Structure Generation and Fault Diagnosis” 16:00 Hanoch Senderowitz(Bar-llan university) “ABC Transporters: Structure, Function and Drugability” 16:30 Closing remarks Prof. Yuasushi Okuno, Prof. Alexandre Varnek

    Contact Person

    Prof. Alexandre Varnek Prof. Kimito Funatsu Prof. Yasushi Okuno

    Venue

    The workshop venue is the Sugiura Comunity Care Research Center (Sugiura Hall) in Kyoto University. You can easy to access "Higashiyama-Hanatouro" by 15 minutes walk or 5 minutes train from the venue. Access of Kyoto University (Yoshida Campus) http://www.kyoto-u.ac.jp/en/access Access of Sugiura Hall in University Hospital Campus <<<No. 47>>> http://www.kyoto-u.ac.jp/en/access/yoshida/hospital.html Google Map http://bit.ly/1GpbcJ4 Google Map with Venue, Room and Dinner https://goo.gl/wNFGpi Internet access: Eduroam (international academic wireless roaming network) service is available. We recommend you to prepare the eduroam account, if possible. We will prepare some guest account.

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    Registration Fee

    Registration fee is JPY 4,000. Please note that, all the fee must be payed on site but only cash (JPY) will be accepted. Please fill out the following information.
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    Conference Dinner & Higashiyama-Hanatouro

    You can reserve the conference diner of 16th at "Hanasaki manjiro " located in Kyoto, Kodaiji. After the dinner, you can see the biggest illumination event in Kyoto called "Hanatoro". Please use taxi or other public transportation to the dinner place. Hanasaki Manjiro Google Map https://goo.gl/Z53AAI Google Map with Venue, Room and Dinner https://goo.gl/wNFGpi Web page http://www.kyoto-manjiro.com/english.html MK Taxi 075-778-4141 http://www.mktaxi-japan.com/ Higashiyama Hanatoro http://www.hanatouro.jp/e/higashiyama/index.html

    Dinner of 16th
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    Lunch

    You can reserve the conference lunch of 17th at "Shiran-Kaikan" in Kyoto University, just a five-minutes walk from the venue. Google Map http://bit.ly/1BLPH9b Google Map with Venue, Lunch https://goo.gl/YsAK5W

    Lunch of 17th (JPY 2,000)
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    Accomodation

    Now, you can reserve the guest room of "Shiran-Kaikan". You can also reserve befor or after the workshop. Shiran-Kaikan (Medicine Campas) http://www.shirankai.or.jp/e/facilities/access/index.html http://www.kyoto-u.ac.jp/en/access/yoshida/medicine.html Google Map http://bit.ly/1BLPH9b Address Kyoto-shi, Sakyou-ku, Yoshida Ushinomiya-chou 11-1 Shirankaikan Annex Please check the days that you want reserve.
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    Please select room type.
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    Please pay at the Front Desk with cash or by credit card. Facilities: Bathroom, Toilet, TV, Refrigerator, Telephone, Electric kettle, Tooth brush, Bar soap, Shampoo and conditioner Free wired internet: Every room has connector for wired internet. We recommend you to bring an internet cable. No smorking: Smoking is prohibited in the room, but there is a smorking area on the ground floor. No breakfast: No breakfast service available in the guest room. You can easily take breakefast near "Hyakumanben cross." Breakfast map http://jp.batchgeo.com/map/f7fd8379b47f4533760faf1f38167c8e

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    If you have any questions about the registration or the reservation of room and meals or any other matter, please do not hesitate to contact us. masatosh@kuhp.kyoto-ac.jp