title: Chemometric methodologies in a quantitative structure-activity relationship study: the antibacterial activity of 6-aminoquinolones.
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.
authors.affiliation: Istituto di Chimica e Tecnologia del Farmaco, Università di Perugia, Italy.
authors.forename: V
authors.initials: V
authors.lastname: Cecchetti
authors.forename: E
authors.initials: E
authors.lastname: Filipponi
authors.forename: A
authors.initials: A
authors.lastname: Fravolini
authors.forename: O
authors.initials: O
authors.lastname: Tabarrini
authors.forename: D
authors.initials: D
authors.lastname: Bonelli
authors.forename: M
authors.initials: M
authors.lastname: Clementi
authors.forename: G
authors.initials: G
authors.lastname: Cruciani
authors.forename: S
authors.initials: S
authors.lastname: Clementi
mesh_terms: D000634:Aminoquinolines / Q000737:chemistry* / Q000494:pharmacology*; D000890:Anti-Infective Agents / Q000737:chemistry* / Q000494:pharmacology*; D001419:Bacteria / Q000187:drug effects*; D003198:Computer Simulation; D006090:Gram-Negative Bacteria / Q000187:drug effects; D006094:Gram-Positive Bacteria / Q000187:drug effects; D008826:Microbial Sensitivity Tests; D008956:Models, Chemical; D015394:Molecular Structure; D015363:Quinolones / Q000737:chemistry* / Q000494:pharmacology*; D013329:Structure-Activity Relationship
chemical_list: D000634:Aminoquinolines; D000890:Anti-Infective Agents; D015363:Quinolones