Scaled polar surface area descriptors: development and application to three sets of partition coefficients

Saunders, Robert Alun and Platts, James Alexis ORCID: https://orcid.org/0000-0002-1008-6595 2004. Scaled polar surface area descriptors: development and application to three sets of partition coefficients. New Journal of Chemistry 28 (1) , pp. 166-172. 10.1039/B307023A

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Abstract

Modifications to the standard definition of polar surface area (PSA) are reported and tested against the octanol–water, chloroform–water and cyclohexane–water partition coefficients of 110 organic and drug-like molecules. It is shown that increasing the flexibility of PSA-based models can lead to some improvements in accuracy, but that these still fall well short of previously published methods. To compete with such methods, PSA-based descriptors must be scaled according to the known hydrogen bonding characteristics of common functional groups. Introducing this scaling markedly improves accuracy, with predictive errors typically around one-half of a log P unit, confirmed by splitting the data into training and test sets. All models developed follow known characteristics of the partition coefficients considered and are statistically and chemically valid.

Item Type:	Article
Status:	Published
Schools:	Chemistry
Subjects:	Q Science > QD Chemistry
Publisher:	Royal Society of Chemistry
ISSN:	1144-0546
Last Modified:	18 Oct 2022 13:09
URI:	https://orca.cardiff.ac.uk/id/eprint/12524

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