Development of Evaluation Model for Strategic Sites in Synthetic Route Design System AIPHOS

An evaluation technique was developed to prioritize synthetic strategic sites (a set of bonds to make precursors by cut and connection) for the purpose of effective retro-synthesis in synthetic route design system, AIPHOS. In this paper, the relationship between the strategic sites proposed by AIPHOS and the reaction centers in reaction databases was discussed. The correlation has been analyzed by logistic regression analysis (LoRA) with molecular centrality, bond dissociation energy (BDE), and the number of bonds. We used the equation to clarify the importance of synthetic strategy sites. The correlation models showed high similarity among three reaction databases. In addition, from the model, reaction centers in reaction databases were found to be located in the center of the whole structures, to have fewer bonds, and to have smaller bond dissociation energies.