Recent Advances in Chemometric Methodologies for QSAR Studies

Authors: Qi Lin, Wei; Hui Jiang, Jian; Long Wu, Hai; Shen, Guo-Li; Qin Yu, Ru

Source: Current Computer - Aided Drug Design, Volume 2, Number 3, September 2006 , pp. 255-266(12)

Publisher: Bentham Science Publishers

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Abstract:

In recent years chemometrics has been undergoing an exciting development both in the applied areas and in the theoretical and methodological aspects. This review is focused on recent advances in chemometric methodologies for quantitative structure-activity relationship (QSAR) studies, and it covers multiple applications. QSAR is one of the tools for the computer-aided drug design; it is also an important branch of chemometrics. The feature or variable selection is an important aspect in QSAR studies. Basic requirements and different algorithms for feature or variable selection are briefly discussed. Moreover, an overview of the stateof- the-art chemometric methods developed to combat the shortcomings of conventional algorithms and their applications in QSAR is given. A survey of innovative chemometric approaches in QSAR model construction is also presented. Some remarks and outlook about QSAR studies applied to the computer-aided drug design have also been discussed.

Keywords: Computer-aided drug design; QSAR; chemometrics; variable selection; artificial neural networks; genetic algorithm; particle swarm optimization; support vector machine

Document Type: Research article

DOI: http://dx.doi.org/10.2174/157340906778226418

Affiliations: 1: State Key Laboratory of Chemo/Biosensing and Chemometrics, College of Chemistry and Chemical Engineering, Hunan University, Changsha 410082, China.

Publication date: 2006-09-01

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Current Computer-Aided Drug Design aims to publish all the latest developments in drug design based on computational techniques. The field of computer-aided drug design has had extensive impact in the area of drug design. Current Computer-Aided Drug Design is an essential journal for all medicinal chemists who wish to be kept informed and up-to-date with all the latest and important developments in computer-aided methodologies and their applications in drug discovery. Each issue contains a series of timely, in-depth reviews written by leaders in the field, covering a range of computational techniques for drug design, screening, ADME studies, etc., providing excellent rationales for drug development.

Recent Advances in Chemometric Methodologies for QSAR Studies

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