Prediction of complement-inhibitory activity of benzamidines using topological and geometric parameters

A hierarchical approach to quantitative structure-activity relationship (QSAR) modeling has been used to estimate the complement-inhibitory potency of 105 benzamidines. This hierarchical approach uses topostructural, topochemical, and geometric parameters in a stepwise fashion to build increasingly more complex models. The results show that topostructural indices alone, specifically I(D), predict inhibitory potency reasonably well. The addition of topochemical and geometrical parameters to the set of descriptors provides only marginal improvement in predictive power. However, when taken alone, the geometric parameter (3D)W provides a more stable model than the topostructural one.