AI platform for generating drug molecules

History

2025: Product Announcement

The first Russia AI full-cycle platform for the generation, annotation and optimization of drug molecules was presented in February 2025. The development was created by specialists Innopolis University Institute of Artificial Intelligence together with. All-Russian Scientific Research Institute of Automation named after N.L. Dukhova

According to the press service of Innopolis University, the platform specializes in the design and optimization of small molecule structures to create new drug compounds and improve existing drugs. The technology allows the determination of ligand-protein binding sites, docking and analysis of intermolecular interactions, predicting the affinity of a small molecule to a protein and calculating ADMET properties, including pharmacokinetics and toxicity.

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Фото: Innopolis University

The developed system differs from other Russian virtual screening platforms in the ability to generate new connections. In comparison with international analogues, the platform demonstrates higher accuracy of searching for binding sites, has improved generative algorithms and a step-by-step generation function with the ability to direct development into a given chemotype.

In international practice, there is a case when it was possible to bring a molecule for the treatment of fibrosis to the clinic in 18 months, with an average period of 4-5 years for traditional approaches to drug development, he said.

The technology was successfully validated in vitro, during which new compounds with confirmed activity against selected protein targets were created. The platform is already available for use by partners, pharmaceutical companies and higher education institutions.