Search by tag «Journal of Chemical Information and Modeling» 3 results

• ITMO Researchers Find New Molecular Target for Popular Cancer Treatment

  Scientists from ITMO University are the first in the world to find a new mechanism for irinotecan, a known cancer treatment. Earlier, it was known to interact with only one protein that regulates DNA structure and is connected to cancer development. Using molecular modeling methods, ITMO chemists have discovered that irinotecan can block the activity of another protein, A2B1, that is connected to colorectal, lung, and other types of cancer. The paper opens up possibilities for development of more efficient targeted cancer treatments with fewer side effects. The results of the Russian Science Foundation-supported study have been published in Journal of Chemical Information and Modeling.

  01.04.2026

• ITMO Researchers Present Smart Assistant for Nanostructured Materials Design

  Experts at ITMO have created an AI-based platform that automates the search and processing of scientific literature on nanomaterials design. This smart assistant takes minutes to process a user’s request, analyze the related data, and generate responses with 81% accuracy. The system also has an additional agent that evaluates response quality and, if needed, edits the prompt, which brings the risk of hallucinations down a further 15%. With the platform, research teams will be able to proceed from hypothesis to experiment faster. The new assistant and related research were described in a paper published in Journal of Chemical Information and Modeling.

  15.10.2025

• AI Pharmacist: ITMO-Developed Algorithm Helps Produce New Efficient Antibiotics

  Researchers at ITMO University have created an algorithm that selects promising antibiotic molecules to delay the emergence of drug resistance. With its help, the team has already discovered 56 compounds that may be used to produce new, more potent medications. One example is drugs for E. coli – a bacteria that causes serious digestive issues. In the future, the algorithm might be modified to find medications for other pathogens, as well – such as salmonella, klebsiella, and meningococcus. The results of the study are published in the Journal of Chemical Information and Modeling.

  24.09.2025