Computer Synthesis of Chemical Compounds

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

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.