ITMO: AI platform for finding nanoparticles selectively toxic to cancer cells

Main article: Nanoparticles in medicine

2023: Development of an AI platform to find nanoparticles selectively toxic to cancer cells

Chemists at ITMO have developed an AI platform to search for nanoparticles selectively toxic to cancer cells. ITMO reported this on October 9, 2023. According to the scientists, the system will save time and resources for particle synthesis, as well as help reduce side effects from cancer therapy.

Inorganic nanoparticles are used to deliver the drug to cancer cells. In addition, they reduce the negative effect of the drug on healthy cells of the body, increase its solubility and can even destroy the tumor themselves. However, this method is far from perfect - some particles are toxic not only to patients, but also to healthy cells. In addition, the synthesis and analysis of nanoparticles is an expensive and time-consuming process.

Scientists at the Center for Artificial Intelligence in Chemistry of the SCAMT Scientific Cluster of ITMO University have figured out how to solve the problem using machine learning. They taught the system to predict the toxicity of nanoparticles based on their parameters - size, charge, composition and surface characteristics. With a genetic algorithm that mimics evolutionary selection, the platform generates nanoparticles that are toxic only to cancer cells. Moreover, she is looking for both new particles toxic to a specific type of tumor, and calculates the selective effect of already synthesized substances.

Despite the fact that ML solutions have long helped predict the toxicity of nanoparticles, ITMO scientists first used a genetic algorithm for this purpose. The performance of the model was higher than that of others. In addition, it is capable of displaying the percentage toxicity of nanoparticles to specific cells.

The chemists tested the performance of their solution on the database of other researchers - it described the results of experiments with nanoparticles and cells of liver, ovarian and skin cancer. In total, they analyzed 3,700 records.

Cancer patients experience a lot of suffering during treatment as most drugs are not targeted and cause side effects. Our platform is suitable for experimental chemists who synthesize nanoparticles for therapy. With it, they can test already synthesized samples for further use. It is also suitable for biologists who are looking for new drugs. They will be able to test the possibility of selective exposure of nanoparticles to a specific cancer cell line without unnecessary experimentation, "said Susan Jyakhvo, first author of the paper, a second-year graduate student in the SCAMT chemical-biological cluster at ITMO University.

For October 2023, scientists are adapting the nanoparticle selection system to fight bacteria and fungi. They believe that this will solve the problem of resistance of microorganisms to antibiotics.