Polymer Informatics Solutions: Development and Deployment

The use of chemoinformatics methods which enables the selection and molecular design of small discrete molecules for pharmaceutical and other fine chemical applications is established, and these methods have been applied with tremendous success in current research programmes showing their power to "make better decisions faster". A need exists to develop, test and apply analogous methods in other areas, especially polymers. The design of innovative product technologies using polymers is very attractive because of the very large numbers of compositional and structural variations accessible, and their favourable safety, environmental and cost profile. Consequently, Unilever have invested in the development of "polymer informatics" over the last few years. The methods have been applied to technology developments in Home Care with a number of the resulting polymer design selections nearing commercial exploitation. However, the main challenges facing polymer informatics, and distinguishing it from "standard" cheminformatics, arise from the additional need to deal adequately with the distributions and uncertainties in composition and topology. There is a need to establish a robust and compact format for storing the information which will then be used for "sub-structure", similarity searching and QSAR (Quantitative Structure Activity Relationships) operations, which are necessary for the selection and design of novel polymers with improved characteristics.