FRAGMENTATIONS AND THE FEELING OF GOAL IN COMPUTER-ASSISTED SYNTHESISстатья
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Дата последнего поиска статьи во внешних источниках: 29 мая 2015 г.
Аннотация:Many successful short syntheses actually include the cleavage of carbon-carbon bonds as well as their formation. To incorporate such fragmentation reactions (as well as functional group interchanges) in synthesis design, one should state the goal of their usage. For this purpose, key reactions in multistage syntheses are divided into a certain strategic kernel (which defines the remote, final goal of their use and reflects all important changes, from a strategic point of view, reached after their application), and its tactical environment (some functional, activating, protecting groups, and multiple bonds which are necessary for carrying out the reaction successfully but may not be necessary for the following steps of the synthesis). The hierarchical goal-driven search proposed in the STORM microcomputer program consists of two steps. At the top level, the program tries to use the kernel of the key transformation, ignoring the discrepancies between the transformation environment and the target structure. It allows possible fragmentations and functional group interchanges to hide to avoid their explicit enumeration. If this new direction seems promising, the program can search for the actual ways of modifying the target structure with the aim of carrying out the key transformation at the selected place. Several chemical examples are shown.