A systematic visual approach to molecular design via property clusters and group contribution methods

Abstract

In this work, a new simple yet effective, systematic method to synthesize and design molecules is presented. Visualization of the problem is achieved by employing an annex to the recently developed property clustering techniques, which allows a high-dimensional problem to be visualized in two or three dimensions. Group contribution methods are used to predict the properties of the formulated molecules. For the molecular design problem, the target properties as well as the molecular groups that make up the formulations are identified on a ternary diagram. The target properties are represented as individual points if given as discrete values or as a region if given as intervals. The formulation of the desired molecules is achieved via linear "mixing" of molecular fragments in order to match the desired performance. It should be emphasized that the focus of this paper is the visual molecular clustering approach. Although, for systems that are described by more than three properties an algebraic clustering approach has been developed.