Heuristic approach to organic chemistry

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Date

2009

Authors

Schatz, Martin

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Abstract

An important question in organic chemistry is how does a chemist synthesize chemicals in the most efficient way beginning with chemicals readily available. These problems are known as synthesis problems. Currently, methods based on databases (Chen, 2006) and methods related to quantum mechanics (Jorgensen, 1998) are used frequently to solve this problem. When solving synthesis problems by hand, a key step is to identify the functional groups of molecules as this gives the experimenter a set of applicable reactions. The functional groups required for different reactions are experimentally derived and accepted into a knowledge base. Instead of relying on this knowledge base for functional group identification, perhaps there is a way to gain the same level of accuracy for functional group identification with large datasets of reactions. This paper investigates a heuristics method of determining the functional groups of a certain reaction type.

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