the University of Tokyo Chemical System Engineering

Autumn School of Chemoinformatics in Nara

yDatez November 27-28, 2013
yLocationz Nara Prefectural New Public Hall
yAuspicez Funatsu Lab. of The University of Tokyo
yCosponsorz Division of Chemical Information and Computer Sciences, Chemical Society of Japan
yCosponsorz CAC Forum
yCosponsorz The Pharmaceutical Society of Japan




 yOrganizeing Comitteez
Prof. Kimito Funatsu (The University of Tokyo)
Prof. Yasushi Okuno (Kyoto University)
Prof. Shigehiko Kanaya (Nara Institute of Science and Technology)
Dr. Kiyoshi Hasegawa (Chugai Pharmaceutical Co.)


November 27

    Opening remarks:  Prof. Kimito Funatsu (The University of Tokyo)

[Tutorial session]

  10:00-11:00  Prof. Juergen Bajorath (Bonn University)

                     gExploring Activity Cliffs in Chemoinformatics and Medicinal Chemistryh


  11:00-12:00  Dr. J. B. Brown (Kyoto University)

                     gSystems Chemical Biology via Computational Compound-Protein Interaction Prediction:

                       Core Ideas, Translational Validity, and Important Perspectives h


  12:00-13:30  Lunch


  13:30-14:30  Dr. Kiyoshi Hasegawa (Chugai-Pharmaceutical Co.)

                     gBayesian statistics for drug designh


  14:30-15:30  Prof. Johann Gasteiger (Erlangen-Nuernberg University)

                     gSolved and unsolved problems in chemoinformaticsh


  15:30-16:00  ------- Break -------


[Expert session by Software Venders]

  16:00-16:30  Certara

                       Dr. Brian Masek (Certara USA)

                       gProgress in Predicting Off Target and Safety Profilesh


  16:30-17:00  OpenEye

                       Dr. Krisztina Boda (OpenEye Scientific Software, Inc.)

                       gOEToolkits: The Building Blocks for Software Innovationh


  17:00-17:30  BioSolveIT

                       Dr. Marcus Gastreich (BioSolveIT GmbH)

                       gFilling a Gap in Computational Lead Optimization:

                         Proposing Fragments and Visualizing their gHappinessh in Binding Pocketsh


  17:30-18:00  Schrodinger

                       Dr. Osamu Ichihara (Schrodinger)

                       gFree energy calculations and rapid empirical scoring functions;

                         insight into structure based drug designh


  18:30-20:30  Banquet:@Nara National Museum


November 28

[Tutorial session]

    9:00-10:00  Prof. Didier Rognan (Strasbourg University)

                     gComputational methods to profile bioactive ligandsh


  10:00-11:00  Prof. Gisbert Schneider (ETH Zurich)

                     gFrom chaos to order by adaptive molecular designh


  11:00-11:15  -------- Break ---------


  11:15-12:15  Prof. Takaaki Nishioka (Nara Institute of Science and Technology)

                     gMass spectral database MassBank and its application to chemical structure elucidationh


  12:15-13:30  Lunch


  13:30-14:30  Prof. Kurt Varmuza (Technical University of Vienna)

                     gVariable selection for multivariate models - myth and realityh


  14:30-15:30  Prof. Alexandre Varnek (Strasbourg University)

                     gChemography concept in Chemical Space analysish


  15:30-16:00  -------- Break ---------


[Expert session by Software Venders]

  16:00-16:30  PerkinElmer - Spotfire

                       Dr. Naotaka Oishi (PerkinElmar Japan)

                       gAccelerating Research Process by Visual Analyticsh


  16:30-17:00  Accerlys

                       Dr. Yuji Takaoka (Accerlys Japan)

                       gChemoinformatics tools in Accelrys Enterprise Platformh


  17:00-17:30  Japan Association for International Chemical INformation / CCDC

                       Dr. Jason Cole (Cambridge Crystallographic Data Centre)

                       gA New Knowledge-Informed Methodology for Ligand Based Drug Designh


    Closing remarks:  Prof. Yasushi Okuno (Kyoto University)


Admission fee: 5,000JPN (Student: 1,000JPN) Please pay it at the desk of conference hall on that day.

Banquet fee: 7,000JPN (Student: 5,000JPN) Please pay it at the desk of conference hall on that day.

Registration: Funatsu Lab of The University of Tokyo


Please send the above e-mail address 1)your name, 2)affiliation, 3)Banquet participation, and 4)e-mail address. 

Dead line: 8 November, 2013 


Information URL: 

Contact: Prof. Kimito Funatsu, the University of Tokyo 


TEL: 03-5841-7751



(C) Department of Chemical System Engineering, Graduate School of Engineering, the University of Tokyo Funatsu Laboratory
7-3-1 Hongo, Bunkyo-ku, Tokyo 113-8654, Japan TEL: +81-3-5841-7751 FAX: +81-3-5841-7771