Prof. Bartosz Grzybowski from the Institute of Organic Chemistry of the Polish Academy of Sciences in Warsaw and the Ulsan National Institute of Science and Technology (UNIST), Ulsan, Republic of Korea, received the 2021 FNP Prize in the area of chemistry and materials sciences for the development and empirical verification of an algorithmic methodology for planning chemical synthesis.

Bartosz Grzybowski was born in 1972 in Gdynia. He graduated summa cum laude in 1995 with a degree in chemistry from Yale University, USA, and then received his Ph.D. in 2000 from Harvard University, USA. Over the following years, Grzybowski worked in the United States of America in increasingly senior research positions at Harvard and Northwestern Universities. In 2014, he assumed the position of Distinguished Professor of Chemistry at UNIST and became head of a research group at the Institute for Basic Science in Korea. At the same time, since 2014, Grzybowski has been supervising the work of a research laboratory at the Institute of Organic Chemistry at the Polish Academy of Sciences in Warsaw.

Grzybowski has so far received more than a dozen of the most important American and European science awards for the most outstanding chemists, including the American Chemical Society Division of Colloid and Surface Chemistry Unilever Award, the Nanoscience Prize, the Feynman Prize in Nanotechnology, the Soft Matter Lectureship Award of the Royal Society of Chemistry in London, Pew Scholarship, Sloan Research Fellowship, and NIH NCATS ASPIRE Award. In 2015, he became a member of the Royal Society of Chemistry. He represented Poland at the 23rd Solvay Congress, as the first Polish lecturer since Marie Skłodowska-Curie. Grzybowski was invited to deliver a plenary lecture in 2023 at the 49^th IUPAC World Chemistry Congress in The Hague, Netherlands.

Prof. Bartosz Grzybowski authored almost 300 studies in chemistry, physics, and biology, which have been cited more than 32,000 times (Hirsch index 81). This is one of the greatest scientific achievements any Polish scientist could boast.

Grzybowski?s ambition is to turn science into practical applications, which is why he has founded several companies ? start-ups with a total capitalization of about a billion dollars.

Grzybowski?s current research interests focus on computer-assisted chemical synthesis, along with artificial intelligence applied to organic chemistry and the discovery of new reactions and drugs.

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The most influential of Prof. Bartosz Grzybowski?s discoveries to date is computer-assisted organic synthesis and the use of artificial intelligence to predict the course of chemical reactions and discover new compounds that can be used as drugs. The Foundation for Polish Science recognized Grzybowski for the latter achievement with the 2022 FNP Prize.

Prof. Grzybowski was one of the first organic chemistry scientists in the world to recognize that time was ripe to use computational methods and develop tools that could predict viable and clearly superior routes to synthesizing difficult organic molecules. He developed this idea over almost two decades, starting during his Ph.D. at Harvard University, and culminating in the creation of the Chematica and Allchemy software based on network theory, artificial intelligence, deep learning, and elements of quantum chemistry. These two programmes collect and learn a myriad of chemical reaction types and their relationships so as to then find optimal pathways for synthesizing desired compounds. With access to catalogs of chemical compound companies, these algorithms can identify viable and economical pathways for the synthesis of arbitrary ? either known or unknown — complex targets from cheap and readily available substrates. The programmes can also identify solutions that ?circumvent? existing patents for previously synthesized molecules. This is a real breakthrough in the field ? the methodology developed by Grzybowski leads to the desired goal of effective and efficient routes for obtaining molecules whose synthesis would otherwise seem almost unattainable. Chematica and Allchemy are a ?collective chemical brain? that not only plans optimal synthesis pathways but also finds one-pot reactions, meaning those occurring in a single reaction vessel. This promotes the economization of the entire process.

Prof. Bartosz Grzybowski built the Chematica and Allchemy systems and experimentally demonstrated that computerized, automatic planning of organic compound synthesis is possible, an achievement of far greater importance than just academic study. The software developed by Grzybowski and his team at the Polish Academy of Sciences has already found application in the industry and is currently used in at least 30 global chemical and pharmaceutical companies.

The greatest practical outcome of Grzybowski?s methodology will be ? and to some extent already is ? the finding of viable and cost-effective ways to obtain effective and high-quality pharmaceuticals for the treatment of currently incurable diseases. Several syntheses designed in this way are already awaiting approval by the U.S. Food and Drug Administration to be used in the robotic production of drugs for Covid-19 treatment applications. Another and equally important application is the planning of syntheses to make the most of the waste from one process as materials in another one, thus supporting the global demand for ?green chemistry? and ?closed loop chemistry.?

Moreover, Grzybowski?s algorithms are not limited to planning syntheses by using current chemical knowledge and already-known reaction types. Properly instructed, the machines can learn ?mechanistic steps? that map the elementary movements of electrons, which are the basis of any chemical reaction. By combining such elementary steps, Allchemy?s algorithm can discover entirely new types of reactions.

Importantly, the research is supported by laboratory validations, namely studies that confirmed the algorithms? planned synthesis pathways or new reactions actually happen with good efficiency.

The Chematica and Allchemy programmes created by Prof. Grzybowski are outstanding discoveries, which respond to the most pressing challenges of our times, as they coincide with the rapid development in the use of artificial intelligence in chemistry and materials sciences. Furthermore, the programmes are thoroughly interdisciplinary achievements, in which chemistry meets advanced mathematics, quantum theory, biology, pharmacy, and software engineering.

 

Photo: Magdalena Wiśniewska-Krasińska_FNP Archives

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