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Invited researcher Tetko Igor
Time span of the project
2021-2023
General information

The project is aimed at the development and the demonstration of a new computational methodology for the design of chemical structures with specific properties augmented by possible chemical reactions. The methodology will be based on new machine learning methods developed at Dr. Tetko's laboratory. This methods will be later expanded, tuned, and tested on several types chemical reactions relying on the outstanding additional the host institution’s experience in chemical synthesis (G. A. Krestov Institute of Solution Chemistry of the Russian Academy of Sciences).

Name of the project: Computer-aided synthesis of compounds with given characteristics

Strategy for Scientific and Technological Development Priority Level: в
Goals and objectives

The objectives of the project include:

  1. Artificial intelligence (AI) methods for the production of chemical compounds with desired characteristics.
  2. An automated system for the planning of the synthesis of the proposed compounds on the basis of preliminarily determined sets of chemical reactions.

The practical value of the study
Projected research results: 

The main result of the project will be an experimentally confirmed methodology for the forecasting of optimised chemical reactions for the purposes of the synthesis of chemical compounds with desirable chemical properties, namely:

  1. Cyclical (porphyrins) and linear (boron dipyromethenates (BODIPY), phosphorus dipyrromethene (PODIPY) oligopyrroles, structural analogues of tetrapyrrole macrocycles of the АВВВ, АВАВ, ААВААВ, АВВАВВ, and АВАВАВ types that are widely used as molecular sensors, receptors, drug delivery systems, photodynamic therapeutic agents, biomedical imaging probes, organic photoelectric elements, conductive organic materials, and light-emitting materials;
  2. Ionic liquids that are irreplaceable materials for green chemistry, but are also used in pharmaceutics, fuel elements, solar batteries and polyfunctional materials.

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