Statistical thinking and technique for QSAR and related studies. Part I: General theory

Mathematics and Statistics

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https://doi.org/10.1002/cem.1180070603
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Keywords

Biological activity, Cross‐validation, Exchangeability, Molecular descriptors, Prediction, Relationship, Structure

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Statistical thinking and technique for QSAR and related studies. Part I: General theory. / Stone, M.; Jonathan, P.
In: Journal of Chemometrics, Vol. 7, No. 6, 1993, p. 455-475.

Research output: Contribution to Journal/Magazine › Journal article › peer-review

Bibtex

@article{f3aa4c52c073454c914dff665454b22b,

title = "Statistical thinking and technique for QSAR and related studies. Part I: General theory",

abstract = "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 {\textquoteleft}exchangeability{\textquoteright} 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 {\textcopyright} 1993 John Wiley & Sons, Ltd.",

keywords = "Biological activity, Cross‐validation, Exchangeability, Molecular descriptors, Prediction, Relationship, Structure",

author = "M. Stone and P. Jonathan",

year = "1993",

doi = "10.1002/cem.1180070603",

language = "English",

volume = "7",

pages = "455--475",

journal = "Journal of Chemometrics",

issn = "0886-9383",

publisher = "John Wiley and Sons Ltd",

number = "6",

}

RIS

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 -

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