Journal of Computer Aided Chemistry , Vol.20, 23-28 (2019) ISSN 1345-8647 23 (Mini-review) Meanings of the Honor Award for Prof Kimito Funatsu Manabu Sugimoto,a* Kenji Hori,b**, and Shigehiko Kanayac*** a Faculty of Advanced Science and Technology, Graduate School of Science and Technology, Kumamoto University, 2-39-1 Kurokami, Chuo-ku, Kumamoto 860-8555, Japan b Division of Materials Science, Graduate School of Science and Technology for Innovation, Yamaguchi University, Tokiwadai, Ube 755-8611, Japan c Division of Information Science & Data Science Center, Graduate school of Science and Technology, Nara Institute of Science and Technology (NAIST), Takayama-cho 8916-5, Ikoma, Nara 630-0101, Japan (Received November 21, 2019; Accepted November 22, 2019) Prof. Kimito Funatsu received the Honor Award in Division of Chemoinformatics, the Chemical Society of Japan in the 42th Annual Meeting of Chemoinformatics held on Nov. 28th 2019. The awarding recognizes his significant contributions in the development of the cheminformatics discipline in the world as well as in Japan. His research efforts extend over multiple domains such as (i) system development including elucidation of chemical structures and prediction of organic reactions, (ii) quantitative structure activity relationship (QSAR), (iii) quantitative structure property relationship (QSPR), and (iv) international collaborations in chemoinformatics. In the present review, we focus on chemoinformatics in the world as well as in Japan based on “Special issue dedicating to Honor Award: Prof. Kimito Funatsu”, which consists of five invited papers by the world-famous distinguished foreign researchers, and six papers from domestic researchers. Taking these papers into consideration, we try to discuss the meanings of the Honor Award dedicating to Prof. Kimito Funatsu. Key Words: chemoinformatics, material informatics, QSAR, QSPR, international collaboration Nov. 28th 2019. The awarding recognizes his significant 1. Introduction contributions in the development of the cheminformatics discipline in the world as well as in Japan and his efforts propagate multiple domains, i.e. (i) system development Prof. Kimito Funatsu received Honor Award in Division including elucidation of chemical structures and of Chemoinformatics, the Chemical Society of Japan in prediction of organic reactions, (ii) QSAR: Quantitative the 42th Annual Meeting of Chemoinformatics held on * [email protected] ** [email protected] *** [email protected] Copyright 2019 Chemical Society of Japan Journal of Computer Aided Chemistry, Vol.20 (2019) 24 structure activity relationship, (iii) QSPR: quantitative Don’t make light of even a very short time. While you are structure property relationship, and (iv) international appreciating spring flowers around a pond, leaves of a collaboration in chemoinformatics. For more than 35 Chinese parasol in the garden began to show signs of years, Prof. Funatsu has made pioneering scientific autumn stealthily” (ancient Chinese poem). “I have not contributions to the developing field of chemical & spent much of my time appreciating spring flowers around material informatics. Prof. Funatsu’s seminal a pond, but the progress of time has been so fast that the contributions include the conceptualization and period of nearly 30 years has passed as if in the twinkling implementation of algorithms and expert systems for of an eye. Now, I am going to retire from the President of structure elucidation designated by CHEMICS [1-3] and TUT, the Toyohashi University of Technology, my last computer-assisted synthetic design and reaction activity, like a leaf of a Chinese parasol falling down.” prediction systems AIPHOS [4] and SOPHIA [5]. The “I am more than a little proud that I have tackled structure elucidation and synthesis design systems research challenges which other persons did not try to developed by Prof. Funatsu have been extensively applied conduct and have complete some of them, even if they in the chemical industry, demonstrating his dedication to were tiny, and that with this research as a momentum I first class, problem-solving science. In recent years, he may have worked as one of the pioneers exploiting the has increasingly focused on inverse QSAR analysis, new discipline of computers in chemistry.” including de novo structure generation and on the Prof. Funatsu has taken over the research challenges by development of the soft sensor methodology for chemical Prof. Sasaki and extended informatics to diverged fields process control [6] which represents another par of chemistry based on precise analysis of individual tasks, excellence example of ground-breaking research with which reflected to more than 200 peer-reviewed and well- immediate practical and industrial application potential. recognized publications, and a plethora of presentations Given his unique research profile, Prof. Funatsu has been and conference contributions. able to secure large amounts of funding from the chemical The American Chemical Society’s Division of industries and the CREST Program on Big Data Chemical Information is pleased to announce that Applications, funded by the Japan Science and Professor Kimito Funatsu has been selected to receive the Technology Agency. These efforts have left their mark on 2019 Herman Skolnik Award for his contributions to the scientific and industrial landscape of chemo&material structure elucidation, de novo structure generation, and informatics in Japan. Prof. Funatsu is among the core of applications of cheminformatics methods to drug and leaders of the broadly-defined chemoinformatics field materials design, and chemical process control. worldwide. “Honor (“Eiyo” in Japanese) Award” is different from Prof. Funatsu obtained his Doctoral degree (Dr. Sci.) in “Honorary (“Meiyo”) Award”, the former dedicates a physical organic chemistry from Kyushu University researcher contributing remarkably to chemoinformatics (1983) and started research concerning chemoinformatics with the highest research activity, and the latter generally with Prof. Shinichi Sasaki’s group at Toyohashi have been used to reward significant achievements. So we University of Technology in 1984. In 2004, he moved to would like to respect Prof. Funatsu, and to hope that he the University of Tokyo to continue research in these contributes further development of chemoinformatics in areas as a full professor, and there, he expanded into the world as well as in Japan. material design and soft sensors for monitoring and In the present review, we focus on chemo- controlling chemical plants. In addition to his informatics in the world as well as Japan based on professorship, he is also the research director of the Data “Special issue dedicating to Honor Award: Prof. Kimito Science Center (http://www-dsc.naist.jp/dsc_en/) at the Funatsu”, which consists of five invited papers from Nara Institute of Science and Technology (NAIST). around the world (Sp 1-5 in Table 1) and six papers from We would like to introduce Prof. Shin-ichi Sasaki domestic researchers (Sp 6-11). because he was a pioneering Japanese chemoinformatician. Prof. Sasaki with Japan Electronic Optical Laboratory (JEOL) was already exploiting computers for their utility in chemical structure 2 Chemoinformatics elucidation in the 1960s, when most chemists were only dimly aware of the possibilities of computers. Finally, at Gasteiger defined that chemoinformatics is the Toyohashi University of Technology, Prof. Sasaki laid the application of informatics methods to solve chemical foundations of CHEMICS. In the special issue for papers problems [7]. Science can be explained by molecules, i.e. dedicated by his students and colleagues to Prof. Sasaki to the structure of a molecule is a fundamental factor in mark his retirement as president of the Toyohashi determining its physical, chemical, and biological University of Technology in J. Chem. Inf. and Comput. properties. Chemoinformatics utilizes techniques such as Sci.36, (1996) 158, Prof. Sasaki described in reflection as graph theory for representing chemical structures, follows: “Learn while you are young lest you should be an old fool, for youth is such stuff as will not endure. Journal of Computer Aided Chemistry, Vol.20 (2019) 25 Table 1 List of manuscripts in the special issue dedicating to Honor Award: Prof. Kimito Funatsu ID Authors and manuscript title Sp 1 Kurt Varmuza, “Similarity, diversity – chemoinformatics” Sp 2 Johann Gasteiger, “Kimito Funatsu – The driving force of chemoinformatics in Japan” Sp 3 Francesca Grisoni and Gisbert Schneider, “Molecular design with long short-term memory networks” Sp 4 Jürgen Bajorath, “Exploring polypharmacology and molecular promiscuity” Sp 5 Alexandre Varnek, “Kimito Funatsu – driving force of Japanese-French collaboration in chemoinformatics” Sp 6 Kenji Hori, Suzuko Yamazaki Aki Hasegawa, Noriaki Okimoto, “Fast evaluation of potential synthesis routes using transition state database (TSDB)” Sp 7 Manabu Sugimoto and Takafumi Inoue, “Automatic drawing of orbital correlation diagrams: A computational tool for electronic structure informatics” Sp 8 Manabu Sugimoto, Toshihiro Ideo, Algafari Bakti Manggara, Kazuki Yoshida, Takafumi Inoue, “An electronic-structure informatics study on inhibitory activity of natural products against fatty acid synthase” Sp 9 Nobutaka Wakamatsu, Ming Huang, Naoaki Ono, Md.Altaf-Ul-Amin, Shigehiko Kanaya, “Prediction of metabolite activities by repetitive clustering of the structure similarity based on networks”