Both classification problems and QSAR analyses of drugs have been better studied by the multi-layer feedforward neural networks with back-propagation learning than the classical methods in pattern recognition such as linear multiple regression or adaptive least square method, since those problems often involve nonlinear relationships between descriptors and the class (/activity). [1][2][3] Recently Bayesian regularized neural networks (BRNN), [4][5][6][7] which extends back-propagation learning algorithm in order to overcome its defects such as the problems of local trapping, overfitting etc. by introducing probabilistic treatment of the Bayesian inference technique for the synaptic weights, has been successfully applied for QSAR studies 8,9) even for massive sample data.
10)Analytical chemistry is often concerned with the classification of samples into groups on the basis of chemical results while such classification process is called diagnosis if these groups are pathological cases. In the previous work 11) we analyzed the human thyroid data as the three class classification problem, that is, diagnosis by using two notable approaches, the Bayesian regularized neural networks and the self-organizing map. [12][13][14] The former presented the high classification rates and a nice soft pruning if ARD method is swichted on. The SOM enabled nicely to grasp characteric features of thyroid function from the map of well clustered thyroid patients owing to data-visualization. These results ensured that both approaches are superior to statistical analysis based on conventional multivariate analysis techniques, and would be helpful in diagnosing thyroid function based on laboratory tests. Therefore, we now try to assist the diagnosis of thyroid diseases making use of the recent clinical examination data.Conventionally, multivariate analysis has been frequently used for analyzing data on medical care.15) This kind of analysis is implicitly based on the assumption that the sample shows a normal distribution. However, this requirement is often not satisfied because of small sample size or other reasons. The relationship of the routine test data, disease history and physical findings to the diagnosis (disease name) for individual patients seems to assume a non-linear form in many cases. When neural networks are used for analysis, there is no need to assume a normal distribution of the sample. This kind of analysis is applicable even when the sample size is large or small. Furthermore, analysis using neural networks is valid for non-linear relationships.In Japan, people who go to a hospital because they are complaining of some illness usually undergo routine testing as an early step in the diagnostic process. The data from these routine tests point to one or several possible diagnoses. Full-scale diagnosis is then started with the conduct of detailed tests focused on the diseases suspected on the basis of the disease history, findings from observations and data from the routine tests. However, sometimes the findings are negati...