Identifying applicability domains for quantitative structure property relationships

Mordechai Shacham; Neima Brauner; Georgi St. Cholakov; Roumiana P. Stateva

doi:10.1016/S1570-7946(07)80078-2

Identifying applicability domains for quantitative structure property relationships

Mordechai Shacham, Neima Brauner, Georgi St. Cholakov, Roumiana P. Stateva

Department of Chemical Engineering

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

2 Scopus citations

Abstract

Development of Quantitative Structure Property Relationships (QSPR) for property prediction, targeted for a particular applicability domain (AD), and definition of the AD boundaries are considered. The AD is defined in terms of the target compound (for which a property has to be predicted) belonging to a homologous series and including carbon atoms above a particular number. If the target compound satisfies these requirements simple linear QSPR, with one or two descriptors are shown to predict the property within experimental error level. The method presented can also identify the cases where lack of experimental data can prevent derivation of a reliable QSPR.

Original language	English
Title of host publication	17th European Symposium on Computer Aided Process Engineering
Editors	Valentin Plesu, Paul Serban Agachi
Pages	327-332
Number of pages	6
DOIs	https://doi.org/10.1016/S1570-7946(07)80078-2
State	Published - 1 Dec 2007

Publication series

Name	Computer Aided Chemical Engineering
Volume	24
ISSN (Print)	1570-7946

Keywords

Homologous series
Molecular descriptors
Property prediction
QSPR

ASJC Scopus subject areas

General Chemical Engineering
Computer Science Applications

Access to Document

10.1016/S1570-7946(07)80078-2

Cite this

@inbook{66663709989d4382a7f6d0d4dfa965fb,

title = "Identifying applicability domains for quantitative structure property relationships",

abstract = "Development of Quantitative Structure Property Relationships (QSPR) for property prediction, targeted for a particular applicability domain (AD), and definition of the AD boundaries are considered. The AD is defined in terms of the target compound (for which a property has to be predicted) belonging to a homologous series and including carbon atoms above a particular number. If the target compound satisfies these requirements simple linear QSPR, with one or two descriptors are shown to predict the property within experimental error level. The method presented can also identify the cases where lack of experimental data can prevent derivation of a reliable QSPR.",

keywords = "Homologous series, Molecular descriptors, Property prediction, QSPR",

author = "Mordechai Shacham and Neima Brauner and {St. Cholakov}, Georgi and Stateva, {Roumiana P.}",

year = "2007",

month = dec,

day = "1",

doi = "10.1016/S1570-7946(07)80078-2",

language = "English",

isbn = "9780444531575",

series = "Computer Aided Chemical Engineering",

pages = "327--332",

editor = "Valentin Plesu and Agachi, {Paul Serban}",

booktitle = "17th European Symposium on Computer Aided Process Engineering",

}

Identifying applicability domains for quantitative structure property relationships. / Shacham, Mordechai; Brauner, Neima; St. Cholakov, Georgi et al.
17th European Symposium on Computer Aided Process Engineering. ed. / Valentin Plesu; Paul Serban Agachi. 2007. p. 327-332 (Computer Aided Chemical Engineering; Vol. 24).

Research output: Chapter in Book/Report/Conference proceeding › Chapter › peer-review

TY - CHAP

T1 - Identifying applicability domains for quantitative structure property relationships

AU - Shacham, Mordechai

AU - Brauner, Neima

AU - St. Cholakov, Georgi

AU - Stateva, Roumiana P.

PY - 2007/12/1

Y1 - 2007/12/1

N2 - Development of Quantitative Structure Property Relationships (QSPR) for property prediction, targeted for a particular applicability domain (AD), and definition of the AD boundaries are considered. The AD is defined in terms of the target compound (for which a property has to be predicted) belonging to a homologous series and including carbon atoms above a particular number. If the target compound satisfies these requirements simple linear QSPR, with one or two descriptors are shown to predict the property within experimental error level. The method presented can also identify the cases where lack of experimental data can prevent derivation of a reliable QSPR.

AB - Development of Quantitative Structure Property Relationships (QSPR) for property prediction, targeted for a particular applicability domain (AD), and definition of the AD boundaries are considered. The AD is defined in terms of the target compound (for which a property has to be predicted) belonging to a homologous series and including carbon atoms above a particular number. If the target compound satisfies these requirements simple linear QSPR, with one or two descriptors are shown to predict the property within experimental error level. The method presented can also identify the cases where lack of experimental data can prevent derivation of a reliable QSPR.

KW - Homologous series

KW - Molecular descriptors

KW - Property prediction

KW - QSPR

UR - http://www.scopus.com/inward/record.url?scp=40849134225&partnerID=8YFLogxK

U2 - 10.1016/S1570-7946(07)80078-2

DO - 10.1016/S1570-7946(07)80078-2

M3 - Chapter

AN - SCOPUS:40849134225

SN - 9780444531575

T3 - Computer Aided Chemical Engineering

SP - 327

EP - 332

BT - 17th European Symposium on Computer Aided Process Engineering

A2 - Plesu, Valentin

A2 - Agachi, Paul Serban

ER -

Identifying applicability domains for quantitative structure property relationships

Abstract

Publication series

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this