de.mpg.escidoc.pubman.appbase.FacesBean
English
 
Help Guide Disclaimer Contact us Login
  Advanced SearchBrowse

Item

ITEM ACTIONSEXPORT

Released

Conference Paper

A Linear Programming Approach for Molecular QSAR analysis

MPS-Authors
http://pubman.mpdl.mpg.de/cone/persons/resource/persons84183

Saigo,  H
Department Empirical Inference, Max Planck Institute for Biological Cybernetics, Max Planck Society;

http://pubman.mpdl.mpg.de/cone/persons/resource/persons84265

Tsuda,  K
Department Empirical Inference, Max Planck Institute for Biological Cybernetics, Max Planck Society;

Locator
There are no locators available
Fulltext (public)
There are no public fulltexts available
Supplementary Material (public)
There is no public supplementary material available
Citation

Saigo, H., Kadowaki, T., & Tsuda, K. (2006). A Linear Programming Approach for Molecular QSAR analysis. Proceedings of the International Workshop on Mining and Learning with Graphs 2006 (MLG 2006), 85-96.


Cite as: http://hdl.handle.net/11858/00-001M-0000-0013-D03B-6
Abstract
Small molecules in chemistry can be represented as graphs. In a quantitative structure-activity relationship (QSAR) analysis, the central task is to find a regression function that predicts the activity of the molecule in high accuracy. Setting a QSAR as a primal target, we propose a new linear programming approach to the graph-based regression problem. Our method extends the graph classification algorithm by Kudo et al. (NIPS 2004), which is a combination of boosting and graph mining. Instead of sequential multiplicative updates, we employ the linear programming boosting (LP) for regression. The LP approach allows to include inequality constraints for the parameter vector, which turns out to be particularly useful in QSAR tasks where activity values are sometimes unavailable. Furthermore, the efficiency is improved significantly by employing multiple pricing.