Computer-Aided Synthesis Design of Energetic Compounds
Final rept. 1 Jul 2005-1 Jan 2008
MOSCOW STATE UNIV (RUSSIA)
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The aim of computer-aided synthesis planning is to assist organic chemist in planning synthetic work. Non-empirical approaches to computer synthesis use a small number of very general reaction principles for deriving chemical reactions, while empirical approaches rely on databases of known organic reactions. A major drawback of non-empirical approaches lies in impossibility to assess plausibility of derived organic reactions without an explicit interference of human expert experienced organic chemist. A shortcoming of empirical approaches lies in their too strict reliance on sets of organic reactions kept in databases, which usually encompass only manually prepared well-known and well-characterized chemical transformations. The efforts in the framework of the present project are based primarily on the empirical approach to computer-aided organic synthesis planning. However, the underlying database of experimental reactions should contain information on a substantial number of reactions. The generalized reaction patterns, rules and reaction principles are automatically extracted by means of data mining informational techniques in order to support inferring such transitions of chemical compounds that are not explicitly contained in databases.
- Organic Chemistry
- Computer Programming and Software