Specmat: Spectra as Molecular Descriptors for the Prediction of Biological Activity

  • R. Bursi
  • V. J. van Geerestein


A proper choice of molecular descriptors or molecular fingerprints is decisive for successful application of computational methods in QSAR and Lead Discovery.1–3


Molecular Descriptor Experimental Trend Methyl Substitution Descriptor Combination Comparative Molecular Field Analysis 
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 New York 2000

Authors and Affiliations

  • R. Bursi
    • 1
  • V. J. van Geerestein
    • 1
  1. 1.Molecular Design & InformaticsNV OrganonOssThe Netherlands

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