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Type: Artigo de periódico
Title: Desenhos de estruturas químicas correlacionam-se com propriedades biológicas: MIA-QSAR
Title Alternative: Chemical drawings correlate to biological properties: MIA-QSAR
Author: Cormanich, Rodrigo A.
Nunes, Cleiton A.
Freitas, Matheus P.
Abstract: 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.
Subject: multivariate image analysis
benzimidazole derivatives
Editor: Sociedade Brasileira de Química
Rights: aberto
Identifier DOI: 10.1590/S0100-40422012000600017
Date Issue: 1-Jan-2012
Appears in Collections:Unicamp - Artigos e Outros Documentos

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