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人工神经网络(ANN)建模在药物研发应用中的基本概念。

Basic concepts of artificial neural networks (ANN) modeling in the application to pharmaceutical development.

作者信息

Bourquin J, Schmidli H, van Hoogevest P, Leuenberger H

机构信息

Pharmaceutical Development, CIBA-GEIGY Limited, Basel, Switzerland.

出版信息

Pharm Dev Technol. 1997 May;2(2):95-109. doi: 10.3109/10837459709022615.

Abstract

Artificial neural networks (ANN) methodology is a new modeling method that has not been broadly applied to pharmaceutical sciences up to now. The aim of this paper is to give a detailed description of the associating networks as well as a description of less well-known networks (i.e., feature-extracting and nonadaptive networks) and their scope of application in pharmaceutical sciences. The descriptions include the historical origin and the basic concepts behind the computing. ANN are based on the attempt to model the neural networks of the brain. Learning algorithms for associating ANN use mathematical procedures usually derived from the gradient descent method whereas feature-extracting ANN map multidimensional input data sets onto two-dimensional spaces. Nonadaptive ANN map data sets and are able to reconstruct their patterns when presented with corrupted or noisy samples. Associating networks can typically be applied in the pharmaceutical field as an alternative to traditional response surface methodology, feature-extracting networks as alternative to principal component analysis, and nonadaptive networks for image recognition. Based on these abilities, the potential application fields of the ANN methodology in the pharmaceutical sciences is broad, ranging from clinical pharmacy through biopharmacy, drug and dosage form design, to interpretation of analytical data. The few applications presented in the pharmaceutical technology area seem promising and should be investigated in more detail.

摘要

人工神经网络(ANN)方法是一种新型建模方法,截至目前尚未广泛应用于药学领域。本文旨在详细描述关联网络以及鲜为人知的网络(即特征提取网络和非自适应网络)及其在药学领域的应用范围。描述内容包括其历史起源以及计算背后的基本概念。人工神经网络基于对大脑神经网络进行建模的尝试。关联人工神经网络的学习算法使用通常源自梯度下降法的数学程序,而特征提取人工神经网络则将多维输入数据集映射到二维空间。非自适应人工神经网络映射数据集,并能够在呈现损坏或有噪声的样本时重建其模式。关联网络通常可在药学领域中作为传统响应面方法的替代方法应用,特征提取网络可作为主成分分析的替代方法,非自适应网络则用于图像识别。基于这些能力,人工神经网络方法在药学领域的潜在应用范围很广,从临床药学、生物药剂学、药物和剂型设计到分析数据解释。药学技术领域中呈现的少数应用似乎很有前景,应进行更详细的研究。

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