Document Report Card

ID: ALA1130043

Journal: J Med Chem

Title: Chemometric methodologies in a quantitative structure-activity relationship study: the antibacterial activity of 6-aminoquinolones.

Authors: Cecchetti V, Filipponi E, Fravolini A, Tabarrini O, Bonelli D, Clementi M, Cruciani G, Clementi S.

Abstract: The paper illustrates the chemometric strategies appropriate for extracting information from a large amount of biological data regarding the antibiotic activity of 6-aminoquinolones. The unique framework based on principal component analysis, projection onto latent structures, and response surface methodologies permits the structure-activity correlations to be shown and to suggest new compounds for further testing. The low activity of the suggested molecules points out the limitations of quantitative structure-activity relationship models when the training set is not properly designed in order to balance all the structural variations taken into account.

CiteXplore: 9171879

DOI: 10.1021/jm960385p