Final published version
Research output: Contribution to Journal/Magazine › Journal article › peer-review
Research output: Contribution to Journal/Magazine › Journal article › peer-review
}
TY - JOUR
T1 - Statistical thinking and technique for QSAR and related studies. Part I: General theory
AU - Stone, M.
AU - Jonathan, P.
PY - 1993
Y1 - 1993
N2 - 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.) Copyright © 1993 John Wiley & Sons, Ltd.
AB - 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.) Copyright © 1993 John Wiley & Sons, Ltd.
KW - Biological activity
KW - Cross‐validation
KW - Exchangeability
KW - Molecular descriptors
KW - Prediction
KW - Relationship
KW - Structure
U2 - 10.1002/cem.1180070603
DO - 10.1002/cem.1180070603
M3 - Journal article
VL - 7
SP - 455
EP - 475
JO - Journal of Chemometrics
JF - Journal of Chemometrics
SN - 0886-9383
IS - 6
ER -