Computational methods in developing quantitative structure-activity relationships (QSAR): A review

Arkadiusz Z Dudek, T́omasz Arodz, Jorge Gálvez

Research output: Contribution to journalReview articlepeer-review

359 Scopus citations


Virtual filtering and screening of combinatorial libraries have recently gained attention as methods complementing the high-throughput screening and combinatorial chemistry. These chemoinformatic techniques rely heavily on quantitative structure-activity relationship (QSAR) analysis, a field with established methodology and successful history. In this review, we discuss the computational methods for building QSAR models. We start with outlining their usefulness in high-throughput screening and identifying the general scheme of a QSAR model. Following, we focus on the methodologies in constructing three main components of QSAR model, namely the methods for describing the molecular structure of compounds, for selection of informative descriptors and for activity prediction. We present both the well-established methods as well as techniques recently introduced into the QSAR domain.

Original languageEnglish (US)
Pages (from-to)213-228
Number of pages16
JournalCombinatorial Chemistry and High Throughput Screening
Issue number3
StatePublished - Mar 1 2006


  • Feature selection
  • Machine learning
  • Molecular descriptors
  • QSAR


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