Precision indices of neural networks for medicines: structure-activity correlation relationships

We investigated the structure-activity relationships on use of multi-layer neural networks. The relationships are techniques required in developments of medicines. Since many kinds of observations might be adopted on the techniques, we discussed some points between the observations and the properties of multi-layer neural networks. In the structure-activity relationships, an important property is not that standard deviations are nearly equal to zero for observed physiological activity, but prediction ability for unknown medicines. Since we adopted non-linear approximation, the function to represent the activity can be defined by observations; therefore, we believe that the standard deviations have not significance. The function was examined by "leave-one-out" method, which was originally introduced for the multi-regression analysis. In the linear approximation, the examination is significance, however, we believe that the method is inappropriate in case of nonlinear fitting as neural networks; therefore, we derived a new index fer the relationships from the differential of information propagation in the neural network. By using the index, we discussed physiological activity of an anti-cancer medicine, Mitomycine derivatives. The neuro-computing suggests that there is no direction to extend the anti-cancer activity of Mitomycine, which is close to the trend of anticancer developing.