QSAR Studies Using Radial Distribution Function for Predicting A1 Adenosine Receptors Agonists

  • Maykel Pérez González
  • Carmen Terán
  • Marta Teijeira
  • Aliuska Morales Helguera
Original Article
First Online:
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Accepted:

Abstract

The radial distribution function (RDF) approach has been applied to the study of the A1 adenosine receptors agonist effect of 32 adenosine analogues. A model able to describe more than 79% of the variance in the experimental activity was developed with the use of the mentioned approach. In contrast, none of the three different approaches, including the use of 2D autocorrelations, BCUT and 3D-MORSE descriptors were able to explain more than 72% of the variance in the mentioned property with the same number of variables in the equation. In addition, we established a comparison with other models reported by us for this receptor subtype using this data set, and the RDF descriptors continue getting the best results.

Key Words

QSAR A1 Adenosine receptors agonists RDF descriptors 
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Copyright information

© Society for Mathematical Biology 2006

Authors and Affiliations

  • Maykel Pérez González
    • 1
    • 2
    • 3
  • Carmen Terán
    • 3
  • Marta Teijeira
    • 3
  • Aliuska Morales Helguera
    • 4
  1. 1.Service UnitExperimental Sugar Cane Station “Villa Clara-Cienfuegos”RanchueloCuba
  2. 2.Chemical Bioactive CenterCentral University of Las VillasSanta ClaraCuba
  3. 3.Department of Organic ChemistryVigo UniversityVigoSpain
  4. 4.Department of Chemistry, Faculty of Chemistry and PharmacyCentral University of Las VillasSanta ClaraCuba

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