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

Química Nova

Rodrigo A. Cormanich¹  Cleiton A. Nunes²  Matheus P. Freitas² 

[1] ,Universidade Estadual de Campinas Instituto de Química Campinas SP ,Brasil

关键词: multivariate image analysis;    QSAR;    benzimidazole derivatives;   

DOI  :  10.1590/S0100-40422012000600017

来源: SciELO

【 摘 要 】

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.

【 授权许可】

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