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Total System of Molecular Design

  • Shin-ichi Sasaki
  • Yoshimasa Takahashi
  • Kimito Funatsu
Conference paper

Abstract

Research and development of molecular design support systems has been carried out actively in Japan as well as in the U. A. and Europe. All systems proposed so far, however, are designed only for management of data on chemical compounds or for statistic or various molecular calculations. The authors have been engaged in development of a comprehensive molecular design support system, called TUTORS1), that, in addition to serving for the above- mentioned purposes, can generate and propose candidate structures of new promising compounds that are expected to have specific functions. This is the ultimate goal of studies in the field of molecular design. Some unique techniques are also developed and incorporated. The present report describes the present status of the development of the TUTORS system, centering on the basic concept of computer-assisted molecular design and major functions of the system.

Keywords

Tutor System Tree Graph Methyl Acetate Candidate Structure Structure Construction 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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References

References

  1. 1).
    K. Funatsu and S. Sasaki, “Computer-Assis ted Organic Synthesis Design and Reaction Prediction System, AIPHOS. -Overview-”, Tetrahedron Computer Methodology (submitted).Google Scholar
  2. 2).
    K. Funatsu, C.A. Del Carpio, and S. Sasaki, “automatic Perception of Reactivity Characteristics of Molecular Structures Directed to The Planning of Organic Synthesis”, ibid, (submitted).Google Scholar
  3. 3).
    K. Funatsu, T. Endo, N. Kotera, and S. Sasaki, “Automatic Recognition of Reaction Site in Organic Chemical Reactions”, ibid, (submitted).Google Scholar

Reference

  1. 1).
    K. Funatsu, N. Miyabayashi, and S. Sasaki, J. Chem. Inf. Comput. Sci., 28, 19 (1988).Google Scholar
  2. 2).
    K. Funatsu, C.A. Del Carpio, and S. Sasaki, Computer Enhanced Spectroscopy, 3, 119(1986); K. Funatsu, C.A. Del Carpio, and S. Sasaki, ibid., 3, 133 (1986).Google Scholar
  3. 3).
    K. Funatsu, Y. Susuta, and S. Sasaki, J. Chem. Inf. Comput. Sci. (submitted).Google Scholar

Copyright information

© Springer-Verlag Berlin Heidelberg 1988

Authors and Affiliations

  • Shin-ichi Sasaki
    • 1
  • Yoshimasa Takahashi
    • 1
  • Kimito Funatsu
    • 1
  1. 1.Toyohashi University of TechnologyTempaku, ToyohashiJapan

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