The discovery of chemical reactions has long relied heavily on the experience and trial and error of researchers. However, this situation is changing with advances in computational science and other fields. The artificial force induced reaction (AFIR) method, a chemical pathway discovery method, is a computational technique that can exhaustively search for chemical reaction pathways based on quantum chemical calculations. However, the chemical reaction pathways obtained are very complex and require a high level of expertise and programming techniques for analysis. The lack of a data center in which to store and share calculated chemical reaction pathway data is also a major barrier to using a wide range of data.
A research group led by Professor Keisuke Takahashi and Professor Satoshi Maeda of the Institute for Chemical Reaction Design and Discovery (ICReDD) at Hokkaido University has developed a platform called SCAN (Searching Chemical Actions and Networks) that allows users to search, visualize, explore and design chemical reaction pathway data generated by the AFIR method using just mouse clicks on the Web without the need to install any software. This achievement was published in Digital Discovery.
SCAN is a reaction pathway database platform consisting of three layers: a 'data lake' to store raw data, a 'data house' to pre-process data, and a 'data mart' to apply and deploy data. SCAN contains 14 chemical reaction pathway datasets generated by the AFIR method. These chemical reaction pathway datasets can be searched and visualized. Visualization provides users with information such as reaction yields so that reactants, products and intermediates can be easily identified. Advanced informatics methods also require no programming, and data retrieval, visualization and analysis can be performed by simply clicking a mouse. As a result, SCAN allows anyone to easily analyze complex chemical reaction pathway data.
The research group plans to increase the number of chemical reaction pathway datasets in the future. The platform is open source and available free of charge on github (https://github.com/scan-team).
The platform can be freely used by a wide range of industries and research institutes and is expected to make a significant contribution to future chemical reaction generation.
Publication: Digital Discovery
Title: Searching chemical action and network (SCAN): an interactive chemical reaction path network platform
This article has been translated by JST with permission from The Science News Ltd. (https://sci-news.co.jp/). Unauthorized reproduction of the article and photographs is prohibited.