How to See Characteristics of Structural Parameters in QSAR Analysis: Descriptor Mapping Using Neural Networks
- 1 August 1993
- journal article
- research article
- Published by Taylor & Francis in SAR and QSAR in Environmental Research
- Vol. 1 (2-3) , 115-130
- https://doi.org/10.1080/10629369308028823
Abstract
In addition to its outstanding abilities in both classification and fitting, the neural network can also accurately predict the values of the untrained region. To rationalize this ability of prediction, the authors mathematically discussed the valid region of prediction. Based on such a background, the authors proposed “descriptor mapping” in the QSAR analysis, which visualizes the nonlinear dependencies between structural parameters. A variable of the linear multiple regression analysis in the QSAR study is supposed to be linear to the biological intensity and is independent of other variables. Analysis by the descriptor mapping method discloses the reality.Keywords
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