Principal Component Analysis Coupled with Artificial Neural Networks—A Combined Technique Classifying Small Molecular Structures Using a Concatenated Spectral Database
In this paper we present several expert systems that predict the class identity of the modeled compounds, based on a preprocessed spectral database. The expert systems were built using Artificial Neural Networks (ANN) and are designed to predict if an unknown compound has the toxicological activity...
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2011-10-01
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| Series: | International Journal of Molecular Sciences |
| Subjects: | |
| Online Access: | http://www.mdpi.com/1422-0067/12/10/6668/ |