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Partial Order Theory Applied to QSPR-QSAR Studies

[ Vol. 11 , Issue. 10 ]

Author(s):

Pablo R. Duchowicz and Eduardo A. Castro   Pages 783 - 793 ( 11 )

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

Affiliation:

Instituto de Investigaciones Fisicoquimicas Teoricas y Aplicadas INIFTA (UNLP, CCT La Plata- CONICET), Diag. 113 y 64, C.C. 16, Suc.4, (1900) La Plata, Argentina.



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