Automatic identification of terpenoid skeletons by feed-forward neural networks.
Feed-forward neural networks (FFNNs) were used to predict the skeletal type of molecules belonging to six classes of terpenoids. A database that contains the 13C NMR spectra of about 5000 compounds was used to train the FFNNs. An efficient representation of the spectra was designed and the constitution of the best FFNN input vector format resorted from an heuristic approach. The latter was derived from general considerations on terpenoid structures.
Emerenciano
Vicente P
VP
Instituto de Química, Universidade de São Paulo, Caixa Postal 26077, 05513-970 São Paulo, SP, Brazil. vdpemere@iq.usp.br
Alvarenga
Sandra A V
SA
Scotti
Marcus Tullius
MT
Ferreira
Marcelo J P
MJ
Stefani
Ricardo
R
Nuzillard
Jean-Marc
JM