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Chemometric methodologies in a quantitative structure-activity relationship study: the antibacterial activity of
V Cecchetti1, E Filipponi, A Fravolini
1Istituto di Chimica e Tecnologia del Farmaco, Università di Perugia, Italy.
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.