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RESEARCH PRODUCT

Molecular Classification of N-Aryloxazolidinone-5-carboxamides as Human Immunodeficiency Virus Protease Inhibitors

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Algorithms for classification and taxonomy are proposed in this chapter based information entropy (IE) and its production. The 38  N- aryloxazolidinone-5-carboxamides (NCAs), for human immunodeficiency virus (HIV) protease (PR) inhibition, are classified using seven characteristic chemical properties of different moieties: R 1/2 , R 3–6 on different phenyls and R 7 . Many classification algorithms are based on IE. When applying some procedures to moderate-sized sets, excessive number of results appear compatible with the data and suffer combinatorial explosion. However, after the equipartition conjecture (EC), one has a selection criterion among different variants that results from classification between hierarchical trees. The IE permits classifying NCAs and agrees with principal component analyses. A periodic table (PT) of the properties of PR inhibitors is obtained. The first five features denote the group, while the last two denote the period in the PT. In the PT, NCAs in the same group present similar properties; NCAs, also in the same period, offer maximum resemblance.