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

V Cecchetti; E Filipponi; A Fravolini; O Tabarrini; D Bonelli; M Clementi; G Cruciani; S Clementi

doi:10.1021/jm960385p

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

V Cecchetti·E Filipponi·A Fravolini·O Tabarrini·D Bonelli·M Clementi·G Cruciani·S Clementi

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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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Aminoquinolines Anti-Infective Agents Bacteria Computer Simulation Gram-Negative Bacteria Gram-Positive Bacteria Microbial Sensitivity Tests Models, Chemical Molecular Structure Quinolones Structure-Activity Relationship Journal Article Research Support, Non-U.S. Gov't

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V Cecchetti, E Filipponi, A Fravolini, O Tabarrini, D Bonelli, M Clementi, G Cruciani, S Clementi. 1997-05-23. Chemometric methodologies in a quantitative structure-activity relationship study: the antibacterial activity of 6-aminoquinolones.. https://doi.org/10.1021/jm960385p

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