Molecular Design Using the Signature Molecular Descriptor

Product design is an emerging area within the discipline of chemical engineering. While in the past product design was left to practicing engineers as well as research and development professionals, more recently, product design courses have started to appear within the chemical engineering curriculum, both as electives and required courses, though slowly. from a computational perspective, requires models that allow the user to predict certain properties of interest based on other attributes of the compound, typically the structure. Most of these models utilize an approach that deconstructs a molecule into smaller groups, with each of the groups contributing to the overall property of that molecule by a specific amount. Once these models are developed, they are then used in algorithms to help identify compounds with optimal predicted properties. In this article, the authors demonstrate the use of a relatively new approach to deconstructing molecules, the Signature molecular descriptor, as a means of designing molecules with desired properties. Signature has previously been used for product design of compounds such as foam blowing agents, solvents, surface tension reducing agents, and protein inhibitors.