Abstract
There exists a great amount of information on ranking methods provided in the literature, a new appealing methodology that is generally dealt in a so mathematical fashion. Ranking strategies are applied in a wide range of scientific fields, such as Decision Support, Toxicology, Environmental Research, Analytical Chemistry, Food Chemistry, QSPR-QSAR, etc. When contrasted to other multi-criteria data analyzes, Partial Order Ranking results in a very transparent and suitable way to perform comparisons among a set of objects (such as molecules) according to their attributes (molecular descriptors) values. The scope of this review is to explore such sorting ideas and to provide the non-specialist reader with insights into this formalism applied to QSPR-QSAR studies. Several concepts are explained, revising some of the research developed by different experts on the topic.
Keywords: QSPR-QSAR theory, partial order ranking, molecular descriptors, hasse diagram technique, genetic algorithms
Combinatorial Chemistry & High Throughput Screening
Title: Partial Order Theory Applied to QSPR-QSAR Studies
Volume: 11 Issue: 10
Author(s): Pablo R. Duchowicz and Eduardo A. Castro
Affiliation:
Keywords: QSPR-QSAR theory, partial order ranking, molecular descriptors, hasse diagram technique, genetic algorithms
Abstract: There exists a great amount of information on ranking methods provided in the literature, a new appealing methodology that is generally dealt in a so mathematical fashion. Ranking strategies are applied in a wide range of scientific fields, such as Decision Support, Toxicology, Environmental Research, Analytical Chemistry, Food Chemistry, QSPR-QSAR, etc. When contrasted to other multi-criteria data analyzes, Partial Order Ranking results in a very transparent and suitable way to perform comparisons among a set of objects (such as molecules) according to their attributes (molecular descriptors) values. The scope of this review is to explore such sorting ideas and to provide the non-specialist reader with insights into this formalism applied to QSPR-QSAR studies. Several concepts are explained, revising some of the research developed by different experts on the topic.
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Cite this article as:
Duchowicz R. Pablo and Castro A. Eduardo, Partial Order Theory Applied to QSPR-QSAR Studies, Combinatorial Chemistry & High Throughput Screening 2008; 11 (10) . https://dx.doi.org/10.2174/138620708786734316
DOI https://dx.doi.org/10.2174/138620708786734316 |
Print ISSN 1386-2073 |
Publisher Name Bentham Science Publisher |
Online ISSN 1875-5402 |
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