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

J Med Chem. 1997 May 23;40(11):1698-706. doi: 10.1021/jm960385p.

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.

Publication types

  • Research Support, Non-U.S. Gov't

MeSH terms

  • Aminoquinolines / chemistry*
  • Aminoquinolines / pharmacology*
  • Anti-Infective Agents / chemistry*
  • Anti-Infective Agents / pharmacology*
  • Bacteria / drug effects*
  • Computer Simulation*
  • Gram-Negative Bacteria / drug effects
  • Gram-Positive Bacteria / drug effects
  • Microbial Sensitivity Tests
  • Models, Chemical
  • Molecular Structure
  • Quinolones / chemistry*
  • Quinolones / pharmacology*
  • Structure-Activity Relationship

Substances

  • Aminoquinolines
  • Anti-Infective Agents
  • Quinolones