Generation of Chemical Transformations: Reaction Pathways Prediction and Synthesis Design
Grażna Nowak, Grzegorz Fic · 2012
Computer-aided generation of chemical transformations is a technique to build models of hypothetical reaction pathways or reaction networks that can serve for many applications in areas including chemistry, engineering, biochemistry, and recently molecular biology. This chapter mainly focuses on applications in computer-assisted organic synthesis area covering the simulation and prediction of the reaction courses, modeling the reaction mechanisms, and designing synthetic pathways and synthetically accessible compound collections. The emphasis is on the latest developments of formal graph-theory methods and integration with reaction databases and learning tools to provide more sophisticated and reliable solutions to these problems.