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Embracing the new in cheminformatics

Posted on August 17th, 2018 by in Chemistry


Two centuries of innovation in chemistry research methods

The true mark of an innovation is its impact on our behavior. All the great innovations of history, big and small, have changed how people have approached tasks in their personal and professional lives. As we celebrate 30 years of the chemistry research solution Reaxys, it’s fascinating to take a look back at the innovations that power it and their impact on the work of chemistry researchers.

Changing the way we see chemistry data

The first innovation that contributed to the power of the modern Reaxys came not in the digital era, but in the first quarter of the 19th century. Forward-thinking German chemist Leopold Gmelin revolutionized the approach to recording chemistry information with his systematic classification system it.

The first Gmelin Handbook, published in 1817, completely changed how chemists performed research. For the first time, a researcher could efficiently find an inorganic or organometallic chemical fact without having access to a vast and well-organized library of texts.

In the last quarter of the 19th century, another chemist, Friedrich Konrad Beilstein, took this concept further in three ways: by focusing on organic chemistry, which was not the focus of the Gmelin Handbook; by emphasizing the link between structures and properties; and by recognizing the importance of linking citation-validated experimental data and reaction information to each structure.

The Beilstein Handbook, published in 1881, showed a different way of making connections between information. It changed how researchers approached the recording of data from their own experiments and made it much easier to find reaction and synthesis information and source texts.

These innovations were both so impactful that even today, the principles of Gmelin and Beilstein are used to organized chemistry data. The handbooks themselves would continue to be updated and printed through most of the 20th century, and the databases that began with them are still used in Reaxys today.

New possibilities thanks to digitization

The next major advancement in cheminformatics was the early phase of digitalization in the 1970s. Digitized versions of multi-volume scientific texts were becoming popular as they were easier to store and handle, and Gmelin and Beilstein’s classic works were no exception. It was only a matter of time before information specialists began to investigate if more was possible than simply creating a digital version of a book.

In 1988, the Structure and Reference Analyzer (SANDRA) and Gmelin Formula Index (GFI) were released. These added a small element of searchability to the Beilstein Handbook and Gmelin Handbook, respectively, allowing users to quickly find the volume and page number that contained the facts they needed.

The first truly searchable database came just a year later. In 1989, online versions built on the concepts of SANDRA and GFI, creating versions that could be searched for specific information, not just for locations on information. Only available to users of the Scientific & Technical Information Network (STN) and Dialog, they were not easy to use, meaning that information specialists had to perform the searches.

Despite this difficulty, this was a revolutionary innovation. The idea that one could create a query and get an answer was very popular. Researchers quickly adopted the idea of asking institute librarians and information specialists to perform searches. However, there was also a hunger for something more: a database that they could search on their own.

Giving every researcher the power to search

They only had to wait till 1993, when the CrossFire database was launched. This client/server-based application could access locally hosted versions of the databases built up over the existence of Beilstein and Gmelin’s incredible works. With minimal training, chemists could conduct searches themselves rather than needing to ask an information specialist for help. It was a revolution in searching not only in its simplicity, but also its speed. Exploratory searches were now a daily possibility

This innovation would not only change the research focus from books to databases, but also impact chemistry education. With time, it would become the norm to teach students about search techniques because they were considered essential skills for chemists.

In parallel to these late 20th century developments, there was also the birth and rapid development of the commercial Internet. We all know how much of a game-changer it has been — you wouldn’t even be reading this blog post without it! It was only natural that the developments of the early 2000s would make information technologists and chemists alike wonder what else could be done to make chemistry research even more efficient.

Going online and global with Reaxys

In 2009, Reaxys launched as an online, user-friendly chemistry research solution. Its promise is to rapidly deliver accurate answers to users’ questions. It accesses high-quality databases that are carefully curated with clean, analysis-ready data. And it is accessible from any computer with an Internet connection, eliminating the restrictions of all previous solutions.

Reaxys has developed considerably since then, adding more databases, streamlining its user interface in response to user need, and redefining what a research solution can be. In 2018, Reaxys accepts natural language-, parameter- and structure-based queries in versatile combinations unimagined in the days of the first online Gmelin and Beilstein databases. It takes users directly to the requested answer and works within a larger informatics environment to ensure a seamless workflow.

Crucially, Reaxys still adheres to the tried-and-tested principles of the Beilstein Handbook that have been appreciated by chemists for over a century. Reaxys always ensures that relevant structure, property and reaction data are connected and related to published experimental facts in peer-reviewed articles, patents and other literature.

Reaxys has completely changed the usage barrier for chemistry research solutions. Its newest iteration can be used by any chemist and requires minimal training. It has made chemistry research something that anyone can approach with confidence.

What’s next for cheminformatics?

What will come next in the evolution of cheminformatics? The next technological frontier is certainly contemporary data science concepts (artificial intelligence, deep learning and predictive modeling). Already, more complex informatics platforms offering such functionality are delivering exciting new possibilities. These environments incorporate multiple applications for predictive modeling and visualization with a range of databases of normalized and standardized data, giving users a single interface with incredible versatile functionality. They will significantly cut down on research time and costs and become as essential to the future of chemistry research as Gmelin, Beilstein and the Internet did.

Chemistry research moved with technology: from print to digitized document to shared, locally hosted database to online research solution; and chemists had moved with the possibilities, learning how to efficiently use each innovation. And Reaxys has evolved along with the research trends, incorporating the latest technology to make research even easier. Here’s to the next stages of development for cheminformatics and Reaxys — it’s certainly going to be a bright future!

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