Desenhos de estruturas químicas correlacionam-se com propriedades biológicas: MIA-QSAR

• Autor(a) principal: Cormanich,Rodrigo A.
• Data de Publicação: 2012
• Outros Autores: Nunes,Cleiton A., Freitas,Matheus P.
• Tipo de documento: Artigo
• Idioma: por
• Título da fonte: Química Nova (Online)
• Texto Completo: http://old.scielo.br/scielo.php?script=sci_arttext&pid=S0100-40422012000600017
• topic: multivariate image analysis; QSAR; benzimidazole derivatives

Descriptors in multivariate image analysis applied to quantitative structure-activity relationship (MIA-QSAR) are pixels of bidimensional images of chemical structures (drawings), which were used to model the trichomonicidal activities of a series of benzimidazole derivatives. The MIA-QSAR model showed good predictive ability, with r², q² and r val. ext.² of 0.853, 0.519 and 0.778, respectively, which are comparable to the best values obtained by CoMFA e CoMSIA for the same series. A MIA-based analysis was also performed by using images of alphabetic letters with the corresponding numeric ordering as dependent variables, but no correlation was found, supporting that MIA-QSAR is not arbitrary.