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

Research output: Contribution to journal › Journal article › Research › peer-review

Standard

Surface area, volume and shape descriptors as a novel tool for polymer lead design and discovery. / Christensen, Jonatan Riis; Meng-Lund, Helena; Grohganz, Holger; Poso, Antti; Laitinen, Tuomo; Korhonen, Ossi; Jørgensen, Lene; Pajander, Jari.

In: European Journal of Pharmaceutical Sciences, Vol. 102, 01.05.2017, p. 188-195.

Research output: Contribution to journal › Journal article › Research › peer-review

Harvard

Christensen, JR, Meng-Lund, H, Grohganz, H, Poso, A, Laitinen, T, Korhonen, O, Jørgensen, L & Pajander, J 2017, 'Surface area, volume and shape descriptors as a novel tool for polymer lead design and discovery', European Journal of Pharmaceutical Sciences, vol. 102, pp. 188-195. https://doi.org/10.1016/j.ejps.2017.03.013

APA

Christensen, J. R., Meng-Lund, H., Grohganz, H., Poso, A., Laitinen, T., Korhonen, O., Jørgensen, L., & Pajander, J. (2017). Surface area, volume and shape descriptors as a novel tool for polymer lead design and discovery. European Journal of Pharmaceutical Sciences, 102, 188-195. https://doi.org/10.1016/j.ejps.2017.03.013

Vancouver

Christensen JR, Meng-Lund H, Grohganz H, Poso A, Laitinen T, Korhonen O et al. Surface area, volume and shape descriptors as a novel tool for polymer lead design and discovery. European Journal of Pharmaceutical Sciences. 2017 May 1;102:188-195. https://doi.org/10.1016/j.ejps.2017.03.013

Author

Christensen, Jonatan Riis ; Meng-Lund, Helena ; Grohganz, Holger ; Poso, Antti ; Laitinen, Tuomo ; Korhonen, Ossi ; Jørgensen, Lene ; Pajander, Jari. / Surface area, volume and shape descriptors as a novel tool for polymer lead design and discovery. In: European Journal of Pharmaceutical Sciences. 2017 ; Vol. 102. pp. 188-195.

Bibtex

@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 = "Norvegica Pharmaceutica Acta",

issn = "0928-0987",

publisher = "Elsevier",

}

RIS

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

VL - 102

SP - 188

EP - 195

JO - Norvegica Pharmaceutica Acta

JF - Norvegica Pharmaceutica Acta

SN - 0928-0987

ER -

ID: 176947625

Department of Pharmacy