New molecular descriptors based on local properties at the molecular surface and a boiling-point model derived from them

Ehresmann B, Alex A, Clark T (2004)


Publication Status: Published

Publication Type: Journal article

Publication year: 2004

Journal

Book Volume: 44

Pages Range: 658-668

Journal Issue: 2

DOI: 10.1021/ci034215e

Abstract

New molecular descriptors based on statistical descriptions of the local ionization potential, local electron affinity, and the local polarizability at the surface of the molecule are proposed. The significance of these descriptors has been tested by calculating them for the Maybridge database in addition to our set of 26 descriptors reported previously. The new descriptors show little correlation with those already in use. Furthermore, the principal components of the extended set of descriptors for the Maybridge data show that especially the descriptors based on the local electron affinity extend the variance in our set of descriptors, which we have previously shown to be relevant to physical properties. The first nine principal components are shown to be most significant. As an example of the usefulness of the new descriptors, we have set up a QSPR model for boiling points using both the old and new descriptors.

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How to cite

APA:

Ehresmann, B., Alex, A., & Clark, T. (2004). New molecular descriptors based on local properties at the molecular surface and a boiling-point model derived from them. Journal of Chemical Information and Computer Sciences, 44(2), 658-668. https://dx.doi.org/10.1021/ci034215e

MLA:

Ehresmann, Bernd, Alexander Alex, and Timothy Clark. "New molecular descriptors based on local properties at the molecular surface and a boiling-point model derived from them." Journal of Chemical Information and Computer Sciences 44.2 (2004): 658-668.

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