ITMO: DiZyme Platform to accelerate the development of artificial enzymes for medicine

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2024: Announcement of a platform to accelerate the development of artificial enzymes for medicine

Scientists ITMO developed a web platform that "calculates" the ability to accelerate chemical reactions in nanozymes - artificial enzymes. The built-in AI assistant based on helps to solve problems. ChatGPT The proposed tool will be useful in creating drugs for oncological diseases and detectors of dangerous substances. The results of the work are published in the Journal of Physical Chemistry Letters. This was announced on May 31, 2024 by representatives of ITMO.

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As reported, nanozymes are an alternative to natural enzymes (complex protein compounds that accelerate and trigger biochemical reactions in the body). Such nanoparticles are stable and long stored, and their activity as catalysts (i.e. reaction accelerators) can be regulated. Because of these properties, nanozymes are used for therapy and diagnosis of cancer, detection of environmentally hazardous substances, as well as biosensors in the food industry.

However, some properties of nanozymes are difficult to control and predict, which is why it is long and expensive to develop particles. To solve this problem, researchers at the ITMO Center for Artificial Intelligence in Chemistry have created an ensemble of several machine learning models - they calculate the main parameters of catalytic reactions. Previously, scientists have already worked on a similar topic and made a web platform that is used in more than 50 countries around the world.

In fresh work, they applied an updated algorithm, expanded the list of nanoparticle compositions and modifications of their surface, and also added an LLM assistant to the website - it was made together with students of AI Talent Hub of ITMO University. Due to the fact that the scientists expanded the database, the algorithm used has higher accuracy: they analyzed 1200 samples from 400 scientific articles, including 390 unique nanozyme compositions. The platform makes it possible to predict the speed and other parameters of chemical reactions involving artificial enzymes.

source = ITMO Advanced Engineering School

The first version did not take into account many conditions that could affect the results in real syntheses, so we expanded the possibilities: we included a greater variety of compositions and types of catalytic activity of substances. told Yulia Razlazina, first author of the article, second-year graduate student of the chemical-biological cluster ITMO

For May 2024, scientists are developing algorithms to automatically collect the database, which will help predict the properties of nanozymes with even greater accuracy and performance.

The study was carried out within the framework of the program of the Ministry of Education and Science of Russia "Priority 2030."