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J Med Chem. 1993 Apr 2;36(7):811-4.

Applications of neural networks in structure-activity relationships of a small number of molecules.

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  • 1Institute of Bioorganic and Oil Chemistry, Ukraine.


We investigated the applications of back propagation artificial neural networks (ANN) for a small dataset analysis in the field of structure-activity relationships. The derivatives of carboquinone were used as an example. It's been found that in this case the use of the same neural network results in unambiguous classification of new molecules. Predictions can be improved with statistical analysis of independent prognosis sets. We suggest that the sign criterion be used as a classification rule. We also compared neural networks with FALS and ALS in leave-one-out prediction. ANN applied to the same dataset has shown the same predictive ability as ALS but poorer than FALS.

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