Johann Gasteiger1, Thomas Seidel1, Krisztina Boda1, Achim Herwig2, and Oliver Sacher2. (1) Computer-Chemie-Centrum, University of Erlangen-Nuremberg, Erlangen, 91052, Germany, (2) Molecular Networks GmbH, 91052 Erlangen, Germany, Erlangen, 91052, Germany
De novo design systems usually generate large numbers of novel structures. Then, it becomes of crucial importance to develop methods that allow one to select those structures that are easily synthesizable. Various criteria can be invoked to estimate the structural complexity of a compound and its synthetic proximity to available starting materials. Furthermore, data mining in reaction databases can point out strategic bonds where a molecule should be cut to obtain simpler fragments whereby the cuts simultaneously correspond to reactions with a broad scope and high yields.