Multi-Objective Computer-Aided Molecular Design of Reactants and Products

Abstract Most chemical products are obtained from processes that involve reactions. Although the problem of designing solvents and catalysts for such reactive systems has garnered considerable attention, focus on the problem of design of reactants and products has been lacking. Recently an attempt was made to design multiple reactants and products such that properties dependent on structures of both reactants and products are optimized. However, only the optimization of a single objective was studied. In this work, an algorithm is being presented to design reactants and products such that their respective dominant properties are optimized. Also each of the reactants and products are subjected to a set of property constraints. The algorithm also allows for the inclusion of properties dependent on structures of both reactants and products as an objective. In this algorithm, we have utilized signature descriptors, which are molecular building blocks. Both linear and nonlinear structure-property relationships, expressed in terms of group contributions (GCs) and/or topological indices (TIs), can be utilized in this algorithm. Signature descriptors help treat these models on a single platform. To illustrate the efficacy of our algorithm, a case study is presented in this paper.