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

Journal of Medicinal Chemistry
V CecchettiS Clementi

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.

References

Oct 15, 1992·Proceedings of the National Academy of Sciences of the United States of America·G PalùM Palumbo
Mar 17, 1995·Journal of Medicinal Chemistry·V CecchettiO Tabarrini
Jan 1, 1996·Bioorganic & Medicinal Chemistry·B LlorenteR Cedergren

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Citations

Apr 3, 2002·Journal of Computational Chemistry·Aline Thaís BruniMárcia M C Ferreira
Jun 26, 2003·Bioorganic & Medicinal Chemistry Letters·Jeffrey L GrayBenoit Ledoussal
Aug 29, 2001·Clinical Infectious Diseases : an Official Publication of the Infectious Diseases Society of America·L R Peterson
Mar 19, 2013·Chemistry Central Journal·Deepak SinglaUNKNOWN Open Source Drug Discovery Consortium
Jul 27, 2018·Archiv der Pharmazie·Hend A A EzelarabGamal El-Din A Abuo-Rahma
Jun 23, 2010·Molecular BioSystems·Sean EkinsBarry A Bunin
May 28, 2004·Journal of Medicinal Chemistry·Giovanni CianchettaVioletta Cecchetti

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