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.
Chemometric Methodologies in a Quantitative Structure-Activity Relationship Study: the Antibacterial Activity of 6-Aminoquinolones
CECCHETTI, Violetta;FILIPPONI, Enrica;FRAVOLINI, Arnaldo;TABARRINI, Oriana;BONELLI, Daniela;CRUCIANI, Gabriele;CLEMENTI, Sergio
1997
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.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
