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Adaptive Systems in Drug Design (Biotechnology Intelligence by Gisbert Schneider, Sung-Sau So

By Gisbert Schneider, Sung-Sau So

A quick historical past of drug layout offered to clarify that there are models during this vital box and they switch relatively speedily. this is often due partly to the truth that the way in which new paradigm is permitted in a drug corporation frequently doesn't rely on its clinical benefit by myself.

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Extra resources for Adaptive Systems in Drug Design (Biotechnology Intelligence Unit, Volume 5)

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The main applications of SNN are function approximation, classification, pattern recognition and feature extraction, and prediction tasks. These networks require a set of molecular compounds with known activities to model structure-activity relationships. In an optimization procedure, which will be described below, these known “target activities” serve as a reference for SAR modeling. This principle coined the term “supervised” networks. Correspondingly, “unsupervised” networks can be applied to classification and feature extraction tasks even without prior knowledge of molecular activities or properties.

Architecture of two fully-connected, feed-forward networks. Formal neurons are drawn as circles, and lines symbolize the connection weights. The flow of information through the networks is from top to bottom. The input vector (pattern vector) is five-dimensional in this example. White circles: fan-out neurons; black circles: sigmoidal neurons. a) Perceptron; b) conventional three-layered feed-forward network. estimated during the training process and training can be stopped before over-fitting occurs (“forced stop”; see Chapter 3).

Agatonovic-Kustrin S, Beresford R. Basic concepts of artificial neural network (ANN) modeling and its application in pharmaceutical research. J Pharm Biomed Anal 2000; 22:717-727. 92. Milne GWA. Mathematics as a basis for chemistry. J Chem Inf Comput Sci 1997; 37:639-644. 93. Hinton GE. How neural networks learn from experience. Sci Am 1992; 267:144-151. 30 Adaptive Systems in Drug Design 94. Hampson S. Generalization and specialization in artificial neural networks. Prog Neurobiol 1991; 37:383-431.

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