A Hybrid Feature Selection Algorithm for the QSAR Problem

  • Marian Viorel Crăciun
  • Adina Cocu
  • Luminiţa Dumitriu
  • Cristina Segal
Part of the Lecture Notes in Computer Science book series (LNCS, volume 3991)


In this paper we discuss a hybrid feature selection algorithm for the Quantitative Structure Activity Relationship (QSAR) modelling. This is one of the goals in Predictive Toxicology domain, aiming to describe the relations between the chemical structure of a molecule and its biological or toxicological effects, in order to predict the behaviour of new, unknown chemical compounds. We propose a hybridization of the ReliefF algorithm based on a simple fuzzy extension of the value difference metric. The experimental results both on benchmark and real world applications suggest more stability in dealing with noisy data and our preliminary tests give a promising starting point for future research.


Feature Selection Bayesian Network Quantitative Structure Activity Relationship Feature Selection Method Feature Selection Technique 
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Copyright information

© Springer-Verlag Berlin Heidelberg 2006

Authors and Affiliations

  • Marian Viorel Crăciun
    • 1
  • Adina Cocu
    • 1
  • Luminiţa Dumitriu
    • 1
  • Cristina Segal
    • 1
  1. 1.Department of Computer Science and EngineeringUniversity “Dunărea de Jos” of GalaţiRomania

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