Quantitative structure-activity relationship for barbituric acid derivatives: Potential of the fragment approach

A previously suggested quantitative structure-property relationship was applied to estimation of the depressant action time of barbituric acid derivatives, using a set of 107 compounds as example. To choose molecular descriptors and decrease the number of parameters of the correlation equation, the methods of projection onto latent structures and step-by-step regression were used. In both cases, the calculated values are fairly well consistent with the experimental data, but the method of step-by-step regression allows simple interpretation of the correlation equation and determination of structural elements important for manifestation of the biological activity.