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[COMMODE] a large-scale database of molecular descriptors using compounds from PubChem

Tutkimustuotosvertaisarvioitu

Standard

[COMMODE] a large-scale database of molecular descriptors using compounds from PubChem. / Dander, Andreas; Mueller, Laurin A J; Gallasch, Ralf; Pabinger, Stephan; Emmert-Streib, Frank; Graber, Armin; Dehmer, Matthias.

julkaisussa: Source Code for Biology and Medicine, Vuosikerta 8, 22, 13.11.2013.

Tutkimustuotosvertaisarvioitu

Harvard

Dander, A, Mueller, LAJ, Gallasch, R, Pabinger, S, Emmert-Streib, F, Graber, A & Dehmer, M 2013, '[COMMODE] a large-scale database of molecular descriptors using compounds from PubChem', Source Code for Biology and Medicine, Vuosikerta. 8, 22. https://doi.org/10.1186/1751-0473-8-22

APA

Dander, A., Mueller, L. A. J., Gallasch, R., Pabinger, S., Emmert-Streib, F., Graber, A., & Dehmer, M. (2013). [COMMODE] a large-scale database of molecular descriptors using compounds from PubChem. Source Code for Biology and Medicine, 8, [22]. https://doi.org/10.1186/1751-0473-8-22

Vancouver

Dander A, Mueller LAJ, Gallasch R, Pabinger S, Emmert-Streib F, Graber A et al. [COMMODE] a large-scale database of molecular descriptors using compounds from PubChem. Source Code for Biology and Medicine. 2013 marras 13;8. 22. https://doi.org/10.1186/1751-0473-8-22

Author

Dander, Andreas ; Mueller, Laurin A J ; Gallasch, Ralf ; Pabinger, Stephan ; Emmert-Streib, Frank ; Graber, Armin ; Dehmer, Matthias. / [COMMODE] a large-scale database of molecular descriptors using compounds from PubChem. Julkaisussa: Source Code for Biology and Medicine. 2013 ; Vuosikerta 8.

Bibtex - Lataa

@article{e55c77014b8e4949b785914cbfc84f9f,
title = "[COMMODE] a large-scale database of molecular descriptors using compounds from PubChem",
abstract = "Background: Molecular descriptors have been extensively used in the field of structure-oriented drug design and structural chemistry. They have been applied in QSPR and QSAR models to predict ADME-Tox properties, which specify essential features for drugs. Molecular descriptors capture chemical and structural information, but investigating their interpretation and meaning remains very challenging.Results: This paper introduces a large-scale database of molecular descriptors called COMMODE containing more than 25 million compounds originated from PubChem. About 2500 DRAGON-descriptors have been calculated for all compounds and integrated into this database, which is accessible through a web interface at http://commode.i-med.ac.at.",
keywords = "Chemical databases, Molecular descriptors, PubChem, QSAR, QSPR",
author = "Andreas Dander and Mueller, {Laurin A J} and Ralf Gallasch and Stephan Pabinger and Frank Emmert-Streib and Armin Graber and Matthias Dehmer",
year = "2013",
month = "11",
day = "13",
doi = "10.1186/1751-0473-8-22",
language = "English",
volume = "8",
journal = "Source Code for Biology and Medicine",
issn = "1751-0473",
publisher = "BioMed Central",

}

RIS (suitable for import to EndNote) - Lataa

TY - JOUR

T1 - [COMMODE] a large-scale database of molecular descriptors using compounds from PubChem

AU - Dander, Andreas

AU - Mueller, Laurin A J

AU - Gallasch, Ralf

AU - Pabinger, Stephan

AU - Emmert-Streib, Frank

AU - Graber, Armin

AU - Dehmer, Matthias

PY - 2013/11/13

Y1 - 2013/11/13

N2 - Background: Molecular descriptors have been extensively used in the field of structure-oriented drug design and structural chemistry. They have been applied in QSPR and QSAR models to predict ADME-Tox properties, which specify essential features for drugs. Molecular descriptors capture chemical and structural information, but investigating their interpretation and meaning remains very challenging.Results: This paper introduces a large-scale database of molecular descriptors called COMMODE containing more than 25 million compounds originated from PubChem. About 2500 DRAGON-descriptors have been calculated for all compounds and integrated into this database, which is accessible through a web interface at http://commode.i-med.ac.at.

AB - Background: Molecular descriptors have been extensively used in the field of structure-oriented drug design and structural chemistry. They have been applied in QSPR and QSAR models to predict ADME-Tox properties, which specify essential features for drugs. Molecular descriptors capture chemical and structural information, but investigating their interpretation and meaning remains very challenging.Results: This paper introduces a large-scale database of molecular descriptors called COMMODE containing more than 25 million compounds originated from PubChem. About 2500 DRAGON-descriptors have been calculated for all compounds and integrated into this database, which is accessible through a web interface at http://commode.i-med.ac.at.

KW - Chemical databases

KW - Molecular descriptors

KW - PubChem

KW - QSAR

KW - QSPR

UR - http://www.scopus.com/inward/record.url?scp=84887399081&partnerID=8YFLogxK

U2 - 10.1186/1751-0473-8-22

DO - 10.1186/1751-0473-8-22

M3 - Article

VL - 8

JO - Source Code for Biology and Medicine

JF - Source Code for Biology and Medicine

SN - 1751-0473

M1 - 22

ER -