QSPR Using MOLGEN-QSPR: The challenge of fluoroalkane boiling points
Publikation: Beiträge in Zeitschriften › Zeitschriftenaufsätze › Forschung › begutachtet
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QSPR Using MOLGEN-QSPR: The challenge of fluoroalkane boiling points. / Rücker, Christoph; Meringer, Markus; Kerber, Adalbert.
in: Journal of Chemical Information and Modeling, Jahrgang 45, Nr. 1, 01.2005, S. 74-80.Publikation: Beiträge in Zeitschriften › Zeitschriftenaufsätze › Forschung › begutachtet
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TY - JOUR
T1 - QSPR Using MOLGEN-QSPR: The challenge of fluoroalkane boiling points
AU - Rücker, Christoph
AU - Meringer, Markus
AU - Kerber, Adalbert
PY - 2005/1
Y1 - 2005/1
N2 - By means of the new software MOLGEN-QSPR, a multilinear regression model for the boiling points of lower fluoroalkanes is established. The model is based exclusively on simple descriptors derived directly from molecular structure and nevertheless describes a broader set of data more precisely than previous attempts that used either more demanding (quantum chemical) descriptors or more demanding (nonlinear) statistical methods such as neural networks. The model's internal consistency was confirmed by leave-one-out cross-validation. The model was used to predict all unknown boiling points of fluorobutanes, and the quality of predictions was estimated by means of comparison with boiling point predictions for fluoropentanes. © 2005 American Chemical Society.
AB - By means of the new software MOLGEN-QSPR, a multilinear regression model for the boiling points of lower fluoroalkanes is established. The model is based exclusively on simple descriptors derived directly from molecular structure and nevertheless describes a broader set of data more precisely than previous attempts that used either more demanding (quantum chemical) descriptors or more demanding (nonlinear) statistical methods such as neural networks. The model's internal consistency was confirmed by leave-one-out cross-validation. The model was used to predict all unknown boiling points of fluorobutanes, and the quality of predictions was estimated by means of comparison with boiling point predictions for fluoropentanes. © 2005 American Chemical Society.
KW - Chemistry
UR - http://www.scopus.com/inward/record.url?scp=19644378624&partnerID=8YFLogxK
UR - https://www.mendeley.com/catalogue/8f9b42c2-9ed6-3b17-afa1-4ac1344a5bf0/
U2 - 10.1021/ci0497298
DO - 10.1021/ci0497298
M3 - Journal articles
VL - 45
SP - 74
EP - 80
JO - Journal of Chemical Information and Modeling
JF - Journal of Chemical Information and Modeling
SN - 1549-9596
IS - 1
ER -