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Multivariate Analysis of the Input and Output Data in the Fugacity Model Level I

  • J. Devillers
  • J. Thioulouse
  • D. Domine
  • M. Chastrette
  • W. Karcher
Part of the Eurocourses: Chemical and Environmental Science book series (EUCE, volume 2)

Abstract

QSAR (Quantitative Structure-Activity Relationship) analysis is a well established tool in pharmacology for optimising series of bio-active molecules or understanding a mechanism of activity (Fuller and Marsh, 1972; Fukunaga et al., 1976; Murray et al., 1976; Bonjean and Luu Duc, 1978; Fernandez et al., 1978; Di Paolo et al., 1979; Glennon et al.,1979; Thijssen, 1981; Basak et al., 1983; Reed et al., 1984; Carotti et al.,1985; Noel-Artis et al., 1985; Ray et al., 1985; Goghari et al., 1986; Kawashima et al., 1986; Motoc et al., 1986; Seiler et al., 1986; Werbel et al., 1986; Zeelen, 1986; Basak, 1987; Taillandier and Domard, 1987; Takahashi et al., 1987; Hansch et al., 1989; Dearden, 1990). The technique is statistically-based and aimed at extracting the maximum information from biological data on compounds of known structure and physicochemical properties. Historically, QSAR data analysis was dominated by the use of regression analysis, but since the early 1970s multivariate methods have been increasingly infiltrating the field (Hansch et al., 1973; Moriguchi and Komatsu, 1977; Henry and Block, 1980; MassartLeën and Massart, 1981; Grassy et al., 1982; Broto et al., 1984; Dunn et al., 1984b; Franke, 1984; Coats et al., 1985; De Flora et al., 1985; de Winter, 1985; Dufton, 1985; Laass, 1985; Leavitt and Mass, 1985; Schaper and Seydel, 1985; Benigni 1986, 1989, 1990; Benigni and Giuliani, 1986, 1987, 1988a, b; Berntsson and Wold, 1986; Lewi, 1986; McFarland and Gans, 1986, 1987; Stouch and Jurs, 1986; Enslein et al., 1987; Mager, 1988; Moreau et al., 1988; Vogt, 1988; Jerman-Blazic et al., 1989; Clementi et al., 1989; Ford et al., 1989; Grassy and Bonnafous, 1989; Livingstone and Rahr, 1989; Rose et al., 1990).

Keywords

Vapor Pressure Partition Coefficient Aqueous Solubility Heptachlor Epoxide Physicochemical Data 
These keywords were added by machine and not by the authors. This process is experimental and the keywords may be updated as the learning algorithm improves.

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Copyright information

© Springer Science+Business Media Dordrecht 1991

Authors and Affiliations

  • J. Devillers
    • 1
    • 2
  • J. Thioulouse
    • 3
  • D. Domine
    • 1
    • 4
  • M. Chastrette
    • 2
    • 4
  • W. Karcher
    • 2
    • 5
  1. 1.CTISLyonFrance
  2. 2.European Group for the QSAR StudiesFrance
  3. 3.Laboratoire de Biométrie, Génétique et Biologie des PopulationsU.R.A. CNRS 243, Université Lyon-IVilleurbanne CedexFrance
  4. 4.Laboratoire de Chimie Organique PhysiqueU.R.A. CNRS 463, Université Lyon-IVilleurbanne CedexFrance
  5. 5.Commission of the European CommunitiesJoint Research Centre, ISPRA EstablishmentIspra VareseItaly

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