title: Surface area, volume and shape descriptors as a novel tool for polymer lead design and discovery.
abstract: 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.
authors.affiliation: University of Copenhagen, Faculty of Health and Medical Sciences, Department of Pharmacy, Universitetsparken 2, 2100 Copenhagen, Denmark.
authors.forename: Jonatan Riis
authors.initials: JR
authors.lastname: Christensen
authors.affiliation: University of Copenhagen, Faculty of Health and Medical Sciences, Department of Pharmacy, Universitetsparken 2, 2100 Copenhagen, Denmark.
authors.forename: Helena
authors.initials: H
authors.lastname: Meng-Lund
authors.affiliation: University of Copenhagen, Faculty of Health and Medical Sciences, Department of Pharmacy, Universitetsparken 2, 2100 Copenhagen, Denmark. Electronic address: holger.grohganz@sund.ku.dk.
authors.forename: Holger
authors.initials: H
authors.lastname: Grohganz
authors.affiliation: University of Eastern Finland, School of Pharmacy, Yliopistonranta 1, P.O. Box 1627, FI-70211 Kuopio, Finland.
authors.forename: Antti
authors.initials: A
authors.lastname: Poso
authors.affiliation: University of Eastern Finland, School of Pharmacy, Yliopistonranta 1, P.O. Box 1627, FI-70211 Kuopio, Finland.
authors.forename: Tuomo
authors.initials: T
authors.lastname: Laitinen
authors.affiliation: University of Eastern Finland, School of Pharmacy, Yliopistonranta 1, P.O. Box 1627, FI-70211 Kuopio, Finland.
authors.forename: Ossi
authors.initials: O
authors.lastname: Korhonen
authors.affiliation: University of Copenhagen, Faculty of Health and Medical Sciences, Department of Pharmacy, Universitetsparken 2, 2100 Copenhagen, Denmark.
authors.forename: Lene
authors.initials: L
authors.lastname: Jørgensen
authors.affiliation: University of Copenhagen, Faculty of Health and Medical Sciences, Department of Pharmacy, Universitetsparken 2, 2100 Copenhagen, Denmark.
authors.forename: Jari
authors.initials: J
authors.lastname: Pajander
mesh_terms: D003198:Computer Simulation; D055808:Drug Discovery; D011108:Polymers / Q000737:chemistry*; D025341:Principal Component Analysis; D013499:Surface Properties
chemical_list: D011108:Polymers
keywords: In silico; Molecular descriptors; Multivariate analysis; Volsurf