TY  - CONF
AU  - Jaume Gibert
AU  - Ernest Valveny
AU  - Horst Bunke
A2  - CIARP
PY  - 2010//
TI  - Graph of Words Embedding for Molecular Structure-Activity Relationship Analysis
T2  - LNCS
BT  - 15th Iberoamerican Congress on Pattern Recognition
SP  - 30–37
VL  - 6419
N2  - Structure-Activity relationship analysis aims at discovering chemical activity of molecular compounds based on their structure. In this article we make use of a particular graph representation of molecules and propose a new graph embedding procedure to solve the problem of structure-activity relationship analysis. The embedding is essentially an arrangement of a molecule in the form of a vector by considering frequencies of appearing atoms and frequencies of covalent bonds between them. Results on two benchmark databases show the effectiveness of the proposed technique in terms of recognition accuracy while avoiding high operational costs in the transformation.
SN  - 0302-9743
SN  - 978-3-642-16686-0
UR  - https://doi.org/10.1007/978-3-642-16687-7_9
UR  - http://dx.doi.org/10.1007/978-3-642-16687-7_9
N1  - DAG
ID  - Jaume Gibert2010
ER  -