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

Saunders, Robert Alun and Platts, James Alexis 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: 19 Dec 2017 03:04
URI: http://orca.cf.ac.uk/id/eprint/12524

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