Periodic classification of human immunodeficiency virus inhibitors

MEDI 268

Francisco Torrens, Francisco.Torrens@uv.es, Institut Univesitari de Ciencia Molecular, Universitat de Valencia, Edifici d'Instituts de Paterna, P. O. Box 22085, Valencia, 46071, Spain and Gloria Castellano, Facultad de Ciencias Experimentales, Universidad Católica de Valencia San Vicente Mártir, Guillem de Castro-94, Valencia, 46003, Spain.
Classification algorithms are proposed based on information entropy. It is studied the feasibility of mixing a given human immunodeficiency virus type 1 (HIV-1) inhibitor with dissimilar ones, in a complex drug. The 31 inhibitors are classified by structural chemical properties. Many classification algorithms are based on information entropy. An excessive number of results appear compatible with the data, suffering combinatorial explosion. However, after the equipartition conjecture one has a selection criterion. According to this conjecture, the best configuration of a flowsheet is that in which entropy production is most uniformly distributed. The analysis includes inhibitors fitting the general scheme: (base derivative)-(furan ring). The base portion is often a guanine or cytosine derivative; the furan normally contains one O heteroatom. The structural elements of an inhibitor can be ranked according to their inhibitory activity, in the order: base > furan.
 

Poster Session
7:00 PM-9:00 PM, Wednesday, August 22, 2007 BCEC -- Exhibit Hall - B2, Poster

Division of Medicinal Chemistry

The 234th ACS National Meeting, Boston, MA, August 19-23, 2007