The Determination of Maximum Common Substructures by a Genetic Algorithm: Application in Synthesis Design and for the Structural Analysis of Biological Activity
Markus Wagener, Johann Gasteiger · Angewandte Chemie International Edition in English · 1994
With a genetic algorithm, a computer-based optimization method that imitates the adaptation methods of nature, the maximum substructure common to two molecules can be found. Appropriate starting materials for the target of a synthesis can thus be found with this method. In an analogous procedure the largest substructure contained twice in a single molecule can be identified so that synthesis precursors can be used several times in a synthetic pathway, as exemplified with badion A (1).