Chemical drawings correlate to biological properties: MIA-QSAR

Quimica nova

Cormanich, Rodrigo A.¹  Freitas, Matheus P.²  Nunes, Cleiton A.² 

[1] Universidade Estadual de Campinas, Campinas, Brasil;Universidade Federal de Lavras, Lavras, Brasil

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

DOI  :  10.1590/S0100-40422012000600017

学科分类：化学（综合）

来源: Sociedade Brasileira de Quimica

【 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 rval. 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】

CC BY