The goal of chemical product design is to find molecular structures or formulations that possess a desired set of physical properties. Synapse, a commercial chemical product design software package, is capable of computationally generating and screening millions of candidate structures and formulations. Designers enter constraints on physical properties, molecular substructures, compositions, and chemical components. For each generated candidate Synapse performs molecular structure dissections and estimates the physical properties needed to evaluate each design constraint.
We will present an overview of the concepts behind Synapse’s design algorithms, specifically detailing the enumeration of molecular structures and estimation of physical properties. We will then discuss some of the product designs investigated using Synapse, such as the design of replacements for volatile siloxane solvents and a new windshield washer fluid.