Conformation-Dependent QSPR Models: logP(OW)

Mühlbacher M, El Kerdawy A, Kramer C, Hudson B, Clark T (2011)

Publication Status: Published

Publication Type: Journal article

Publication year: 2011

Journal

Journal of Chemical Information and Modeling American Chemical Society

Publisher: American Chemical Society

Book Volume: 51

Pages Range: 2408-2416

Journal Issue: 9

DOI: 10.1021/ci200276v

Abstract

Quantitative structure property relationships for predicting the water octanol partition coefficient, logP(OW), are reported. The models are based on local properties calculated at the standard isodensity surface using semiempirical molecular orbital theory and use descriptors obtained as the areas of the surface found in each bin in a predefined binning scheme. The effect of conformation is taken into account but was found to have little effect on the predictive power of the models. A detailed error analysis suggests that the accuracy of the models is limited by that of the experimental data and that the best possible performance is approximately +/- 0.5 log units. The models yield a local hydrophobicity function at the surface of the molecules.

Authors with CRIS profile

Markus Mühlbacher Naturwissenschaftliche Fakultät Timothy Clark Computer-Chemie-Centrum

Involved external institutions

Novartis AG CH Switzerland (CH) University of Portsmouth GB United Kingdom (GB)

How to cite

APA:

Mühlbacher, M., El Kerdawy, A., Kramer, C., Hudson, B., & Clark, T. (2011). Conformation-Dependent QSPR Models: logP(OW). Journal of Chemical Information and Modeling, 51(9), 2408-2416. https://dx.doi.org/10.1021/ci200276v

MLA:

Mühlbacher, Markus, et al. "Conformation-Dependent QSPR Models: logP(OW)." Journal of Chemical Information and Modeling 51.9 (2011): 2408-2416.

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