Bourquin J, Schmidli H, van Hoogevest P, Leuenberger H
Pharmaceutical Development, CIBA-GEIGY Limited, Basel, Switzerland.
Pharm Dev Technol. 1997 May;2(2):111-21. doi: 10.3109/10837459709022616.
The application of ANN in pharmaceutical development has been assessed using theoretical as well as typical pharmaceutical technology examples. The aim was to quantitatively describe the achieved data fitting and predicting abilities of the models developed with a view to using ANN in the development of solid dosage forms. The comparison between the ANN and a traditional statistical (i.e., response surface methodology, RSM) modeling technique was carried out using the squared correlation coefficient R2. Using a highly nonlinear arbitrary function the ANN models showed better fitting (R2 = 0.931 vs. R2 = 0.424) as well as predicting (R2 = 0.810 vs. R2 = 0.547) abilities. Experimental data from a tablet compression study were fitted using two types of ANN models (i.e., multilayer perceptrons and a hybrid network composed of a self-organising feature map joined to a multilayer perception). The achieved data fitting was comparable for the three methods (MLP R2 = 0.911, SOFM-MLP R2 = 0.850, and RSM R2 = 0.897). ANN methodology represents a promising modeling technique when applied to pharmaceutical technology data sets.
已通过理论以及典型制药技术示例对人工神经网络(ANN)在药物研发中的应用进行了评估。目的是定量描述所开发模型的数据拟合和预测能力,以便将人工神经网络用于固体剂型的研发。使用平方相关系数R2对人工神经网络和传统统计(即响应面法,RSM)建模技术进行了比较。人工神经网络模型使用高度非线性的任意函数,显示出更好的拟合能力(R2 = 0.931,而R2 = 0.424)以及预测能力(R2 = 0.810,而R2 = 0.547)。来自片剂压制研究的实验数据使用两种类型的人工神经网络模型(即多层感知器和由自组织特征映射连接到多层感知器组成的混合网络)进行拟合。三种方法的数据拟合效果相当(多层感知器R2 = 0.911,自组织特征映射 - 多层感知器R2 = 0.850,响应面法R2 = 0.897)。当应用于制药技术数据集时,人工神经网络方法是一种很有前景的建模技术。