Graph Kernels for Molecular Structure−Activity Relationship Analysis with Support Vector Machines

The support vector machine algorithm together with graph kernel functions has recently been introduced to model structure−activity relationships (SAR) of molecules from their 2D structure, without the need for explicit molecular descriptor computation. We propose two extensions to this approach with...

Ausführliche Beschreibung

Bibliographische Detailangaben

Veröffentlicht in:	Journal of chemical information and modeling 2005-07, Vol.45 (4), p.939-951
Hauptverfasser:	Mahé, Pierre, Ueda, Nobuhisa, Akutsu, Tatsuya, Perret, Jean-Luc, Vert, Jean-Philippe
Format:	Artikel
Sprache:	eng
Schlagworte:	Algorithms Analytical chemistry Bioinformatics Computer Graphics Computer Science Computer Simulation Life Sciences Markov Chains Models, Theoretical Mutagenicity Tests Quantitative Methods Structure-Activity Relationship
Online-Zugang:	Volltext
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!