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Quantum self-similarity measures as QSAR descriptors

Chapter
Part of the Lecture Notes in Chemistry book series (LNC, volume 73)

Abstract

Sometimes, drug-receptor interactions are simple enough to be accurately characterized by a single parameter linear relationship. This was a general fact in early QSAR models, in which descriptors such as log P or Hammett a were used as sole parameters. In this kind of systems, therefore, it is not necessary to use such a sophisticated QSAR approach as detailed in chapter 4. A simpler method can be constructed by neglecting the off-diagonal similarity matrix while using only the diagonal elements, constituting the so-called quantum self-similarity measures (QS-SM). This simplification avoids the problem of selecting a molecular alignment, because the compared electron distributions belong to the same molecule, so the alignment is irrelevant. This new approach also permits, after a subsequent manipulation, the treatment of molecular fragments within the quantum similarity framework.

Keywords

Bacillus Cereus Molecular Descriptor QSAR Model Molecular Fragment Oxolinic Acid 
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-Verlag Berlin Heidelberg 2000

Authors and Affiliations

  1. 1.Institute of Computational Chemistry, Campus MontiliviUniversity of GironaGironaSpain

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