Pérez González Maykel, Terán Moldes Maria del Carmen
Service Unit, Department of Drug Design, Experimental Sugar Cane Station Villa Clara-Cienfuegos, Ranchuelo, Villa Clara, C.P. 53100, Cuba.
Bull Math Biol. 2004 Jul;66(4):907-20. doi: 10.1016/j.bulm.2004.04.002.
The TOPological Sub-Structural Molecular Design (TOPS-MODE) approach has been applied to the study of the affinity of A(1) adenosine receptor of different N(6)-(substituted-phenylcarbamoyl) adenosine-5'-uronamides analogues. A model able to describe close to 84% of the variance in the values for binding experiments of 23 analogues of these compounds through multilinear regression analysis (MRA) was developed with the use of the mentioned approach. In contrast, no one of three different approaches, with the same number of variables, including the use of BCUT, randic molecular profiles, and geometrical descriptors was able to explain more than 75% of the variance in the mentioned property with the same number of descriptors. In addition, the TOPS-MODE approach permitted us to find the contribution of different fragments to the biological property giving the model a straightforward structural interpretability.
