Loading [MathJax]/extensions/MathZoom.js
Structure feature selection for chemical compound classification | IEEE Conference Publication | IEEE Xplore

Structure feature selection for chemical compound classification


Abstract:

With the development of highly efficient cheminformatics data collection technology, classification of chemical structure data emerges as an important topic in cheminform...Show More

Abstract:

With the development of highly efficient cheminformatics data collection technology, classification of chemical structure data emerges as an important topic in cheminformatics. Towards building highly accurate predictive models for chemical data, here we present an efficient feature selection method. In our method, we first represent a chemical structure by its 2D connectivity map. We then use frequent subgraph mining to identify structural fragments as features for graph classification. Different from existing methods, we consider the spatial distribution of the subgraph features in the graph data and select those ones that have consistent spatial locations. We have applied our feature selection methods to several cheminformatics benchmarks. Our experimental results demonstrate a significant improvement of prediction as compared to the state-of-the-art feature selection methods.
Date of Conference: 08-10 October 2008
Date Added to IEEE Xplore: 08 December 2008
ISBN Information:
Conference Location: Athens, Greece

Contact IEEE to Subscribe

References

References is not available for this document.