A new method for substance-to-substance similarity analysis based on topoelectric indices is described. Prediction accuracy of the method is tested using LOO cross-validation procedure on 910 biologically active compounds. The results demonstrate high discriminative ability of proposed structure description and measure of similarity. The method is applied to compare the set of synthetic substances with well-known endogenous bioregulators. Average accuracy of active compounds recognition is 76%. Therefore, the proposed topoelectric indices and similarity measure can be used for estimating the synthetic molecules resemblance to small endogenous bioregulators.
Quantitative Structure-Activity Relationships, 1998, 17 (5), 459-464.