"Maizo"-chemistry Project: toward Molecular- and Reaction Discovery from Quantum Mechanical Global Reaction Route Mappings

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  • SATOH Hiroko
    National Institute of Informatics (NII), Hitotsubashi 2-1-2, Chiyoda-ku, Tokyo 101-8430, Japan
  • ODA Tomohiro
    Software Research Associates Inc., Minamiikebukuro 2-32-8, Toshima-ku, Tokyo 171-8513, Japan
  • NAKAKOJI Kumiyo
    Kyoto University, Design School, Yoshidahonmachi, Sakyo-ku, Kyoto 606–8501, Japan
  • UNO Takeaki
    National Institute of Informatics (NII), Hitotsubashi 2-1-2, Chiyoda-ku, Tokyo 101-8430, Japan
  • IWATA Satoru
    University of Tokyo, Graduate School of Information Science and Technology, Hongo 7-3-1, Bunkyo-ku, Tokyo 113–8654, Japan
  • OHNO Koichi
    Tohoku University, Graduate School of Science, Aramaki Aza-Aoba 6-3, Aoba-ku, Sendai, Miyagi 980–8577, Japan Institute for Quantum Chemical Exploration, Kaigan 3-9-15, Minato-ku, Tokyo 108–0022, Japan

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説明

We have launched a project called "Maizo"-chemistry, which is aimed toward molecular- and reaction discovery based on big data of quantum mechanical global reaction route mappings. The global reaction data includes equilibrium structures (EQs), dissociation channels (DCs), and transition structures (TSs), which are automatically calculated by a global search on a potential energy surface using the GRRM (global reaction route mapping) method. Applications to molecular- and synthesis design are an important part of the project. Machine learning and visualization techniques as well as chemoinformatics methods are essential to acquire useful information from the large reaction data space. We describe here a software system, RMapViewer, which we have developed to visualize and analyze the GRRM outputs.

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