QSPR Using MOLGEN-QSPR: The example of haloalkane boiling points.
Research output: Journal contributions › Journal articles › Research › peer-review
Standard
In: Journal of Chemical Information and Computer Science, Vol. 44, No. 6, 11.2004, p. 2070-2076.
Research output: Journal contributions › Journal articles › Research › peer-review
Harvard
APA
Vancouver
Bibtex
}
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 -