ISSN:
0886-9383
Keywords:
Biological activity
;
Cross-validation
;
Exchangeability
;
Molecular descriptors
;
Prediction
;
Relationship
;
Structure
;
Chemistry
;
Analytical Chemistry and Spectroscopy
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
The two parts of this paper form a critique of a variety of statistical techniques of actual or potential use in quantitative structure-activity relationship (QSAR) studies and related fields. Part I explores the statistical thinking that is needed to underpin those techniques. Emphasis as placed on (a) the role of ‘exchangeability’ as an alternative to unrealistic statistical modelling and (b) the use of cross-validation to limit self-deception in the use of any particular technique. The problem of the almost unlimited range of molecular descriptors is seriously addressed. (Part II provides a concise critical review of methods-some well-established and some new.)
Additional Material:
4 Ill.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1002/cem.1180070603
Permalink
