Prediction of Molecular Properties by Recursive Neural Networks: Application to the glass transition temperature of acrylic polymers - Couverture souple

Bertinetto, Carlo Giuseppe; Duce, Celia; Solaro, Roberto

 
9783639162097: Prediction of Molecular Properties by Recursive Neural Networks: Application to the glass transition temperature of acrylic polymers
Couverture souple
ISBN 10 : 3639162099 ISBN 13 : 9783639162097
Editeur : VDM Verlag, 2010

Synopsis

In the past few years, a novel approach in cheminformatics for the Quantitative Structure-Property Relationship (QSPR) analysis of physical, chemical and biological properties of chemical compounds was developed at the University of Pisa. This methodology is based on the direct treatment of molecular structure, without using numerical descriptors, and employs recursive neural networks. In subsequent studies it was successfully used to predict various properties of different classes of compounds. It is a promising tool in the evaluation of existing substances, as well as in the design of new materials. This master thesis focuses on the prediction of the properties of polymers, a problem not easily treatable with traditional methods based on molecular descriptors. The study explores different representational issues and show the accuracy and flexibility of the structure-based QSPR approach.

Les informations fournies dans la section « Synopsis » peuvent faire référence à une autre édition de ce titre.

Présentation de l'éditeur

In the past few years, a novel approach in cheminformatics for the Quantitative Structure-Property Relationship (QSPR) analysis of physical, chemical and biological properties of chemical compounds was developed at the University of Pisa. This methodology is based on the direct treatment of molecular structure, without using numerical descriptors, and employs recursive neural networks. In subsequent studies it was successfully used to predict various properties of different classes of compounds. It is a promising tool in the evaluation of existing substances, as well as in the design of new materials. This master thesis focuses on the prediction of the properties of polymers, a problem not easily treatable with traditional methods based on molecular descriptors. The study explores different representational issues and show the accuracy and flexibility of the structure-based QSPR approach.

Les informations fournies dans la section « A propos du livre » peuvent faire référence à une autre édition de ce titre.

Éditeur
VDM Verlag
Date d'édition
2010
Langue
anglais
ISBN 10 
3639162099
ISBN 13 
9783639162097
Reliure
Broché
Nombre de pages
116
Coordonnées du fabricant
non disponible
Personne responsable
non disponible