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

Jonatan Riis Christensen; Helena Meng-Lund; Holger Grohganz; Antti Poso; Tuomo Laitinen; Ossi Korhonen; Lene Jørgensen; Jari Pajander

doi:10.1016/j.ejps.2017.03.013

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

Jonatan Riis Christensen, Helena Meng-Lund, Holger Grohganz, Antti Poso, Tuomo Laitinen, Ossi Korhonen, Lene Jørgensen, Jari Pajander

5 Citationer (Scopus)

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.

Originalsprog	Engelsk
Tidsskrift	European Journal of Pharmaceutical Sciences
Vol/bind	102
Sider (fra-til)	188-195
Antal sider	8
ISSN	0928-0987
DOI	https://doi.org/10.1016/j.ejps.2017.03.013
Status	Udgivet - 1 maj 2017

Adgang til dokumentet

10.1016/j.ejps.2017.03.013

Citationsformater

@article{3c8a56ee214840f49b6a1fcff0366771,

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.",

keywords = "Journal Article",

author = "Christensen, {Jonatan Riis} and Helena Meng-Lund and Holger Grohganz and Antti Poso and Tuomo Laitinen and Ossi Korhonen and Lene J{\o}rgensen and Jari Pajander",

year = "2017",

month = may,

day = "1",

doi = "10.1016/j.ejps.2017.03.013",

language = "English",

volume = "102",

pages = "188--195",

journal = "European Journal of Pharmaceutical Sciences",

issn = "0928-0987",

publisher = "Elsevier",

}

TY - JOUR

T1 - Surface area, volume and shape descriptors as a novel tool for polymer lead design and discovery

AU - Christensen, Jonatan Riis

AU - Meng-Lund, Helena

AU - Grohganz, Holger

AU - Poso, Antti

AU - Laitinen, Tuomo

AU - Korhonen, Ossi

AU - Jørgensen, Lene

AU - Pajander, Jari

PY - 2017/5/1

Y1 - 2017/5/1

N2 - 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.

AB - 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.

KW - Journal Article

U2 - 10.1016/j.ejps.2017.03.013

DO - 10.1016/j.ejps.2017.03.013

M3 - Journal article

C2 - 28300611

SN - 0928-0987

VL - 102

SP - 188

EP - 195

JO - European Journal of Pharmaceutical Sciences

JF - European Journal of Pharmaceutical Sciences

ER -

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

Abstract

Adgang til dokumentet

Fingeraftryk

Citationsformater