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The Electron-Topological Method (ETM): Its Further Development and Use in the Problems of SAR Study

  • Nataly M. Shvets
  • Anatoly S. Dimoglo

Abstract

Among the distinguished features of the ETM there are the absence of the dependence on the compounds’ structural skeletons, the most detailed (atomic) level of the compound description, mathematical backgrounds underlying the compound description language, high predictive ability, etc. The ETM-system uses as its input data a series to be investigated that includes both active and inactive molecules and is supplied with the corresponding activity values for every molecule. The core algorithm takes as its input the results of conformational analysis and quantum-chemical computations applied to the series selected.

Keywords

Conformational Analysis Mathematical Background Rule Violation Structural Skeleton Core Algorithm 
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.

Copyright information

© Springer Science+Business Media New York 2000

Authors and Affiliations

  • Nataly M. Shvets
    • 1
    • 2
  • Anatoly S. Dimoglo
    • 1
    • 2
  1. 1.Institute of ChemistryAcademy of SciencesKishinevMoldova
  2. 2.Gebze Institute of TechnologyGebze/KocaeliTurkey

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