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  • Title: Chemometric methodologies in a quantitative structure-activity relationship study: the antibacterial activity of 6-aminoquinolones.
    Author: Cecchetti V, Filipponi E, Fravolini A, Tabarrini O, Bonelli D, Clementi M, Cruciani G, Clementi S.
    Journal: J Med Chem; 1997 May 23; 40(11):1698-706. PubMed ID: 9171879.
    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.
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