Найдено научных статей и публикаций: 1, для научной тематики: Molecular similarity estimates
1.
Borodina Yu., Filimonov D., Poroikov V.
- Quantitative Structure-Activity Relationships , 1998
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 d...
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.