title: Automatic identification of terpenoid skeletons by feed-forward neural networks.
abstract: 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.
authors.affiliation: Instituto de Química, Universidade de São Paulo, Caixa Postal 26077, 05513-970 São Paulo, SP, Brazil. vdpemere@iq.usp.br
authors.forename: Vicente P
authors.initials: VP
authors.lastname: Emerenciano
authors.forename: Sandra A V
authors.initials: SA
authors.lastname: Alvarenga
authors.forename: Marcus Tullius
authors.initials: MT
authors.lastname: Scotti
authors.forename: Marcelo J P
authors.initials: MJ
authors.lastname: Ferreira
authors.forename: Ricardo
authors.initials: R
authors.lastname: Stefani
authors.forename: Jean-Marc
authors.initials: JM
authors.lastname: Nuzillard