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

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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.

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Authors and Affiliations

  1. Service Unit, Experimental Sugar Cane Station “Villa Clara-Cienfuegos”, Ranchuelo, C.P. 53100, Villa Clara, Cuba

    Maykel Pérez González

  2. Chemical Bioactive Center, Central University of Las Villas, Santa Clara, 54830, Villa Clara, Cuba

    Maykel Pérez González

  3. Department of Organic Chemistry, Vigo University, C.P. 36200, Vigo, Spain

    Maykel Pérez González, Carmen Terán & Marta Teijeira

  4. Department of Chemistry, Faculty of Chemistry and Pharmacy, Central University of Las Villas, Santa Clara, Villa Clara, Cuba

    Aliuska Morales Helguera

Authors
  1. Maykel Pérez González
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  2. Carmen Terán
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  3. Marta Teijeira
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  4. Aliuska Morales Helguera
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Correspondence to Maykel Pérez González.

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González, M.P., Terán, C., Teijeira, M. et al. QSAR Studies Using Radial Distribution Function for Predicting A1 Adenosine Receptors Agonists. Bull. Math. Biol. 69, 347–359 (2007). https://doi.org/10.1007/s11538-006-9127-3

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  • DOI: https://doi.org/10.1007/s11538-006-9127-3

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