Structure‐Activity Relationships for Unsaturated Dialdehydes 2. A PLS Correlation of Theoretical Descriptors for Six Compounds with Mutagenic Activity in the Ames Salmonella Assay
Lena Maria Nilsson, Robert E. Carter, Olov Sterner, Tommy Liljefors · Quantitative Structure-Activity Relationships · 1988
Abstract A QSAR model has been developed for the quantitative prediction of mutagenic activity in a class of unsaturated dialdehydes. The conformers of each dialdehyde were obtained from molecular mechanics (MM) calculations. The MM results were used to extract descriptors to represent the three‐dimensional structure of each compound. Thirty‐one theoretical descriptors (e.g. from MM and CNDO calculations) were correlated with the mutagenic activities of six unsaturated dialdehydes in three strains in the Ames Salmonella assay. The method of partial least squares in latent variables, PLS, was chosen for the multivariate statistical analysis. The activity of a seventh dialdehyde was predicted from this model, in encouragingly good agreement with experiment. The set of compounds is admittedly a small one, but as an initial investigation the results show the potential of this approach to QSAR modeling.