title: The importance of model studies in computational organic synthesis.
abstract: We explore a model, the "synthesis engine", for synthesis of arbitrarily complex organic structures in the context of library construction of Grignard cycle compounds. We use the simplest possible governing logic and show that random synthesis produces an extremely uneven distribution of products over several target structure types. We show that the question of "synthetic power" may be addressed computationally in this model system.
authors.affiliation: Contribution from the Department of Chemistry, University of Wisconsin, 1101 University Avenue, Madison, Wisconsin 53706, USA.
authors.forename: H W
authors.initials: HW
authors.lastname: Whitlock
mesh_terms: D020650:Combinatorial Chemistry Techniques