Molecular Moments for Computer-Aided Drug Discovery

Author: Silverman B.D.

Source: Mini Reviews in Medicinal Chemistry, Volume 1, Number 1, May 2001 , pp. 1-4(4)

Publisher: Bentham Science Publishers

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Abstract:

Certain of the fundamental concepts underlying the utilization of comparative molecular moment (CoMMA) descriptors as measures of three-dimensional molecular similarity are reviewed. The results of a principal component regression (PCR) analyses of the five data sets previously examined by partial least squares (PLS) calculations are provided. The results further substantiate the utility of the CoMMA descriptors in predicting chemical and biological activity.

Keywords: Molecular Moments; Computer Aided Drug Discovery; CoMMA descriptors; Cartesian reference frame; quadrupolar tensor; MATLAB Statistics Toolbox; QSAR regressions

Language: English

Document Type: Review article

DOI: http://dx.doi.org/10.2174/1389557013407386

Publication date: 2001-05-01

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The aim of Mini-Reviews in Medicinal Chemistry is to publish short reviews on the important recent developments in medicinal chemistry and allied disciplines.

The scope of Mini-Reviews in Medicinal Chemistry will cover all areas of medicinal chemistry including developments in rational drug design, synthetic chemistry, bioorganic chemistry, high-throughput screening, combinatorial chemistry, drug targets, and natural product research and structure-activity relationship studies.

Mini-Reviews in Medicinal Chemistry is an essential journal for every medicinal and pharmaceutical chemist who wishes to be kept informed and up-to-date with the latest and most important developments.