Surface area, volume and shape descriptors as a novel tool for polymer lead design and discovery

Research output: Contribution to journalJournal articleResearchpeer-review

In recent years, the demand and interest for functionalized polymers have increased for drug delivery purposes. Because of the increased interest, methods that can be used to predict physical and chemical properties of polymers prior to synthesis would be of high value for the design and development of novel polymer structures. Through use of molecular descriptors and Principal Component Analysis, this study explores the possibilities of using in silico methods for polymer design and characterization for property prediction. The results presented in this paper suggest that it is possible to produce a model, which can successfully distinguish between a set of both structurally similar and different polymers based on their surface properties.

Original languageEnglish
JournalEuropean Journal of Pharmaceutical Sciences
Pages (from-to)188-195
Number of pages8
Publication statusPublished - 1 May 2017

    Research areas

  • Journal Article

ID: 176947625