Software has been developed that can synthesize high-value pharmaceuticals or pesticides from chemical process waste.

According to a paper published in Nature on the 27th by UNIST Distinguished Professor Bartosz Grzybowski (Group Leader of the IBS Center for Advanced Soft Matter), this software can be used to produce 300 high-value pharmaceutical substances from a total of 189 types of chemical waste. These include the antipyretic analgesic ibuprofen and the blood pressure regulating drug carvedilol.

A Nature editorial that specifically featured this study described it as "the latest example contributing to the advancement of 'green chemistry' aimed at reducing the emission of hazardous substances."

Unwanted byproducts are generated in pharmaceutical processes for manufacturing drugs or chemical processes such as extracting biodiesel from biomass. Many of these byproducts are substances that are difficult to store for long periods or are toxic. Phenol produced during the coal refining process is a typical example.

If these by-products are recycled and converted into useful materials, it is possible to protect the environment and save on storage costs; however, it is not easy to find materials that can be produced using by-products as raw materials and the methods to synthesize them. This is because the combinations of materials that can be synthesized from raw materials are infinite, and even for the same substance, there are multiple ways to synthesize it, resulting in a much greater number of possibilities.

The software developed by the research team can drastically shorten this process. It not only identified 300 types of commercial drugs that can be synthesized from 189 chemical byproducts, including phenol, but also provides their synthesis pathways. By selecting synthesis conditions, it can filter out methods that use harmful solvents or require high temperatures.

The research team also conducted an experiment to synthesize actual drugs by running a 'pharmaceutical machine for on-site production' developed by a U.S. company, following the synthesis pathway designed by the software.

Notably, the main components of three drugs (muscle relaxants, sedatives, and anesthetics) used for the symptomatic treatment of severe COVID-19 could be synthesized according to the method designed by this software.

Meanwhile, this software was developed based on the software of the same name by Allchemy, a U.S. company. Allchemy is a company founded by Professor Bartosz Grzybowski and his research colleagues.