Determination of the main reaction on the basis of theoretical calculations with the aid of expectation from RDKit.

Abstract

The synthesis route developing systems (SRDS) create synthesis routes of target molecules. However, there are no guaranty that experiments using created routes produce the targets by following three reasons. The first is that created routes use precursors which are much more difficult to synthesize than the target itself. The SA score for the molecular complexity is key to solving this problem. The second is the route divergence for multistep reactions and in silico screening is very useful to reduce the number of experiments to check. The third is that side reactions together with the main one are likely to proceed on the synthesis reaction offered by SRDS. All the plausible reactions for reactants have to be examined to determine which is the main reaction on the basis of theoretically calculated free energies of activation. The reaction handling function in RDKit was used for predicting possible reactions and then theoretical calculations performed to calculate the energies to check what is the main product from reactions from SRDS. A procedure for this purpose was created and applied for reactants for which Ene reaction proceed.