Chemometric methodologies in a quantitative structure-activity relationship study: the antibacterial activity of 6-aminoquinolones.
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.
Cecchetti
V
V
Istituto di Chimica e Tecnologia del Farmaco, Università di Perugia, Italy.
Filipponi
E
E
Fravolini
A
A
Tabarrini
O
O
Bonelli
D
D
Clementi
M
M
Cruciani
G
G
Clementi
S
S
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
D000634:Aminoquinolines; D000890:Anti-Infective Agents; D015363:Quinolones