Campus Units

Statistics

Document Type

Book Chapter

Publication Version

Submitted Manuscript

Publication Date

2016

Journal or Book Title

Advances in Mathematical Chemistry and Applications

Volume

2

First Page

125

Last Page

147

DOI

10.2174/9781681080529115020010

Abstract

A primary goal of quantitative structure-activity relationships (QSARs) and quantitative structure-property relationships (QSPRs) is to predict chemical activities from chemical structure. Chemical structure can be quantified in many ways resulting in hundreds, if not thousands, of measurements for every chemical. Chemical activities measures how the chemical interacts with other chemicals, e.g. toxicity, biodegradability, boiling point, and vapor pressure. Typically there are more chemical structure measurements than chemicals being measured, the so-called large-p, small-n problem. Here we review some of the statistical procedures that have been commonly used to explore these problems in the past and provide several examples of their use. Finally, we peek into the future to discuss two areas that we believe will see dramatically increased attention in the near future: model averaging and Bayesian techniques.

Comments

This is a manuscript of a chapter from Advances in Mathematical Chemistry and Applications 2 (2016): 125, doi:10.2174/9781681080529115020010. Posted with permission.

Copyright Owner

Bentham Science Publishers

Language

en

File Format

application/pdf

Published Version

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