Figure 11
From: Prediction of novel synthetic pathways for the production of desired chemicals
An example of estimation of binding site covalence. The binding site covalence between novel and known reactions belonging to rule number 1 (rule id F.C.1) is evaluated. The largest binding site, a compound contains, is shown near by the compound. Hereby, b c means system name step in common for reaction f and g while b f and b g means system name steps of a novel reaction f and a known reaction g, respectively. The superscript s and p means substrate side and product side, respectively. XB is the binding site covalence between a novel reaction f and a known reaction g. (Equation 1a).