Molecular chemometrics

E. L. Willighagen; R. Wehrens; L. M. C. Buydens

doi:10.1080/10408340600969601

Molecular chemometrics

E. L. Willighagen, R. Wehrens, L. M. C. Buydens^*

^*Corresponding author for this work

Research output: Contribution to journal › (Systematic) Review article › peer-review

Abstract

This paper reviews literature from the past 5 years in the field of molecular chemometrics, which applies modeling and data analysis to molecular data. It discusses advances and standing challenges in the fields of molecular representation, similarity and diversity analysis, quantitative structure-activity and structure-property relationship modeling, and library searching.

Original language	English
Pages (from-to)	189-198
Number of pages	10
Journal	Critical Reviews in Analytical Chemistry
Volume	36
Issue number	3-4
DOIs	https://doi.org/10.1080/10408340600969601
Publication status	Published - 2006
Externally published	Yes

Keywords

chemometrics
chemoinformatics
molecular representation
SUPPORT VECTOR MACHINES
WORLD-WIDE-WEB
VARIABLE SELECTION
CHEMICAL MARKUP
OPTIMIZATION ALGORITHM
ORGANIC-REACTIONS
4D-QSAR ANALYSIS
FIELD ANALYSIS
DRUG DESIGN
QSAR

Access to Document

10.1080/10408340600969601

Cite this

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title = "Molecular chemometrics",

abstract = "This paper reviews literature from the past 5 years in the field of molecular chemometrics, which applies modeling and data analysis to molecular data. It discusses advances and standing challenges in the fields of molecular representation, similarity and diversity analysis, quantitative structure-activity and structure-property relationship modeling, and library searching.",

keywords = "chemometrics, chemoinformatics, molecular representation, SUPPORT VECTOR MACHINES, WORLD-WIDE-WEB, VARIABLE SELECTION, CHEMICAL MARKUP, OPTIMIZATION ALGORITHM, ORGANIC-REACTIONS, 4D-QSAR ANALYSIS, FIELD ANALYSIS, DRUG DESIGN, QSAR",

author = "Willighagen, {E. L.} and R. Wehrens and Buydens, {L. M. C.}",

year = "2006",

doi = "10.1080/10408340600969601",

language = "English",

volume = "36",

pages = "189--198",

journal = "Critical Reviews in Analytical Chemistry",

issn = "1040-8347",

publisher = "Routledge/Taylor & Francis Group",

number = "3-4",

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T1 - Molecular chemometrics

AU - Willighagen, E. L.

AU - Wehrens, R.

AU - Buydens, L. M. C.

PY - 2006

Y1 - 2006

N2 - This paper reviews literature from the past 5 years in the field of molecular chemometrics, which applies modeling and data analysis to molecular data. It discusses advances and standing challenges in the fields of molecular representation, similarity and diversity analysis, quantitative structure-activity and structure-property relationship modeling, and library searching.

AB - This paper reviews literature from the past 5 years in the field of molecular chemometrics, which applies modeling and data analysis to molecular data. It discusses advances and standing challenges in the fields of molecular representation, similarity and diversity analysis, quantitative structure-activity and structure-property relationship modeling, and library searching.

KW - chemometrics

KW - chemoinformatics

KW - molecular representation

KW - SUPPORT VECTOR MACHINES

KW - WORLD-WIDE-WEB

KW - VARIABLE SELECTION

KW - CHEMICAL MARKUP

KW - OPTIMIZATION ALGORITHM

KW - ORGANIC-REACTIONS

KW - 4D-QSAR ANALYSIS

KW - FIELD ANALYSIS

KW - DRUG DESIGN

KW - QSAR

U2 - 10.1080/10408340600969601

DO - 10.1080/10408340600969601

M3 - (Systematic) Review article

SN - 1040-8347

VL - 36

SP - 189

EP - 198

JO - Critical Reviews in Analytical Chemistry

JF - Critical Reviews in Analytical Chemistry

IS - 3-4

ER -