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On entropy-based molecular descriptors: Statistical analysis of real and synthetic chemical structures

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On entropy-based molecular descriptors : Statistical analysis of real and synthetic chemical structures. / Dehmer, Matthias; Varmuza, Kurt; Borgert, Stephan; Emmert-Streib, Frank.

In: Journal of Chemical Information and Modeling, Vol. 49, No. 7, 27.07.2009, p. 1655-1663.

Research output: Contribution to journalArticleScientificpeer-review

Harvard

Dehmer, M, Varmuza, K, Borgert, S & Emmert-Streib, F 2009, 'On entropy-based molecular descriptors: Statistical analysis of real and synthetic chemical structures', Journal of Chemical Information and Modeling, vol. 49, no. 7, pp. 1655-1663. https://doi.org/10.1021/ci900060x

APA

Dehmer, M., Varmuza, K., Borgert, S., & Emmert-Streib, F. (2009). On entropy-based molecular descriptors: Statistical analysis of real and synthetic chemical structures. Journal of Chemical Information and Modeling, 49(7), 1655-1663. https://doi.org/10.1021/ci900060x

Vancouver

Dehmer M, Varmuza K, Borgert S, Emmert-Streib F. On entropy-based molecular descriptors: Statistical analysis of real and synthetic chemical structures. Journal of Chemical Information and Modeling. 2009 Jul 27;49(7):1655-1663. https://doi.org/10.1021/ci900060x

Author

Dehmer, Matthias ; Varmuza, Kurt ; Borgert, Stephan ; Emmert-Streib, Frank. / On entropy-based molecular descriptors : Statistical analysis of real and synthetic chemical structures. In: Journal of Chemical Information and Modeling. 2009 ; Vol. 49, No. 7. pp. 1655-1663.

Bibtex - Download

@article{de570c0700174d4ca8e9c4246f00130a,
title = "On entropy-based molecular descriptors: Statistical analysis of real and synthetic chemical structures",
abstract = "This paper presents an analysis of entropy-based molecular descriptors. Specifically, we use real chemical structures, as well as synthetic isomeric structures, and investigate properties of and among descriptors with respect to the used data set by a statistical analysis. Our numerical results provide evidence that synthetic chemical structures are notably different to real chemical structures and, hence, should not be used to investigate molecular descriptors. Instead, an analysis based on real chemical structures is favorable. Further, we find strong hints that molecular descriptors can be partitioned into distinct classes capturing complementary information.",
author = "Matthias Dehmer and Kurt Varmuza and Stephan Borgert and Frank Emmert-Streib",
year = "2009",
month = "7",
day = "27",
doi = "10.1021/ci900060x",
language = "English",
volume = "49",
pages = "1655--1663",
journal = "Journal of Chemical Information and Modeling",
issn = "1549-9596",
publisher = "American Chemical Society",
number = "7",

}

RIS (suitable for import to EndNote) - Download

TY - JOUR

T1 - On entropy-based molecular descriptors

T2 - Statistical analysis of real and synthetic chemical structures

AU - Dehmer, Matthias

AU - Varmuza, Kurt

AU - Borgert, Stephan

AU - Emmert-Streib, Frank

PY - 2009/7/27

Y1 - 2009/7/27

N2 - This paper presents an analysis of entropy-based molecular descriptors. Specifically, we use real chemical structures, as well as synthetic isomeric structures, and investigate properties of and among descriptors with respect to the used data set by a statistical analysis. Our numerical results provide evidence that synthetic chemical structures are notably different to real chemical structures and, hence, should not be used to investigate molecular descriptors. Instead, an analysis based on real chemical structures is favorable. Further, we find strong hints that molecular descriptors can be partitioned into distinct classes capturing complementary information.

AB - This paper presents an analysis of entropy-based molecular descriptors. Specifically, we use real chemical structures, as well as synthetic isomeric structures, and investigate properties of and among descriptors with respect to the used data set by a statistical analysis. Our numerical results provide evidence that synthetic chemical structures are notably different to real chemical structures and, hence, should not be used to investigate molecular descriptors. Instead, an analysis based on real chemical structures is favorable. Further, we find strong hints that molecular descriptors can be partitioned into distinct classes capturing complementary information.

UR - http://www.scopus.com/inward/record.url?scp=68149167631&partnerID=8YFLogxK

U2 - 10.1021/ci900060x

DO - 10.1021/ci900060x

M3 - Article

VL - 49

SP - 1655

EP - 1663

JO - Journal of Chemical Information and Modeling

JF - Journal of Chemical Information and Modeling

SN - 1549-9596

IS - 7

ER -