QSPR Using MOLGEN-QSPR: The example of haloalkane boiling points.

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QSPR Using MOLGEN-QSPR: The example of haloalkane boiling points. / Rücker, Christoph; Meringer, Markus; Kerber, Adalbert.
In: Journal of Chemical Information and Computer Science, Vol. 44, No. 6, 11.2004, p. 2070-2076.

Research output: Journal contributionsJournal articlesResearchpeer-review

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@article{25b02904ec954efaa29ae88e50415d88,
title = "QSPR Using MOLGEN-QSPR: The example of haloalkane boiling points.",
abstract = "MOLGEN-QSPR is a software newly developed for use in quantitative structure property relationships (QSPR) work. It allows to import, to manually edit, or to generate chemical structures, to detect duplicate structures, to import or to manually input property values, to calculate the values of a broad pool of molecular descriptors, to establish QSPR equations (models), and using such models to predict unknown property values. In connection with the molecule generator MOLGEN, MOLGEN-QSPR is able to predict property values for all compounds in a predetermined structure space (inverse QSPR). Some of the features of MOLGEN-QSPR are demonstrated on the example of haloalkane boiling points. The data basis used here is broader than in previous studies, and the models established are both more precise and simpler than those previously reported. ",
keywords = "Chemistry",
author = "Christoph R{\"u}cker and Markus Meringer and Adalbert Kerber",
year = "2004",
month = nov,
doi = "10.1021/ci049802u",
language = "English",
volume = "44",
pages = "2070--2076",
journal = "Journal of Chemical Information and Computer Science",
issn = "1520-5142",
publisher = "American Chemical Society",
number = "6",

}

RIS

TY - JOUR

T1 - QSPR Using MOLGEN-QSPR

T2 - The example of haloalkane boiling points.

AU - Rücker, Christoph

AU - Meringer, Markus

AU - Kerber, Adalbert

PY - 2004/11

Y1 - 2004/11

N2 - MOLGEN-QSPR is a software newly developed for use in quantitative structure property relationships (QSPR) work. It allows to import, to manually edit, or to generate chemical structures, to detect duplicate structures, to import or to manually input property values, to calculate the values of a broad pool of molecular descriptors, to establish QSPR equations (models), and using such models to predict unknown property values. In connection with the molecule generator MOLGEN, MOLGEN-QSPR is able to predict property values for all compounds in a predetermined structure space (inverse QSPR). Some of the features of MOLGEN-QSPR are demonstrated on the example of haloalkane boiling points. The data basis used here is broader than in previous studies, and the models established are both more precise and simpler than those previously reported.

AB - MOLGEN-QSPR is a software newly developed for use in quantitative structure property relationships (QSPR) work. It allows to import, to manually edit, or to generate chemical structures, to detect duplicate structures, to import or to manually input property values, to calculate the values of a broad pool of molecular descriptors, to establish QSPR equations (models), and using such models to predict unknown property values. In connection with the molecule generator MOLGEN, MOLGEN-QSPR is able to predict property values for all compounds in a predetermined structure space (inverse QSPR). Some of the features of MOLGEN-QSPR are demonstrated on the example of haloalkane boiling points. The data basis used here is broader than in previous studies, and the models established are both more precise and simpler than those previously reported.

KW - Chemistry

UR - http://www.scopus.com/inward/record.url?scp=10044267953&partnerID=8YFLogxK

U2 - 10.1021/ci049802u

DO - 10.1021/ci049802u

M3 - Journal articles

VL - 44

SP - 2070

EP - 2076

JO - Journal of Chemical Information and Computer Science

JF - Journal of Chemical Information and Computer Science

SN - 1520-5142

IS - 6

ER -

DOI