CHEMOMETRIC METHODOLOGIES IN A QUANTITATIVE STRUCTURE-ACTIVITY RELATIONSHIP STUDY - THE ANTIBACTERIAL ACTIVITY OF 6-AMINOQUINOLONES

The paper illustrates the chemometric strategies appropriate for extra cting 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, an d response surface methodologies permits the structure-activity correl ations to be shown and to suggest new compounds for further testing. T he low activity of the suggested molecules points out the limitations of quantitative structure-activity relationship models when the traini ng set is not properly designed in order to balance all the structural variations taken into account.