Partial order theory applied to QSPR-QSAR studies.
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.
Duchowicz
Pablo R
PR
Instituto de Investigaciones Fisicoquímicas Teóricas y Aplicadas INIFTA (UNLP, CCT La Plata-CONICET), Diag. 113 y 64, C.C. 16, Suc.4, (1900) La Plata, Argentina. pduchowicz@gmail.com
Castr
Eduardo A
EA
D000465:Algorithms; D020650:Combinatorial Chemistry Techniques / Q000379:methods*; D004463:Ecology; D004777:Environment; D011078:Polychlorinated Biphenyls / Q000032:analysis; D021281:Quantitative Structure-Activity Relationship; D014867:Water
D014867:Water; D011078:Polychlorinated Biphenyls