New QSAR combined strategy for the design of A(1) adenosine receptor agonists

作者：Gonzalez Maykel Perez; Besada Pedro; Moa Maria Jose Gonzalez; Teijeira Marta; Teran Carmen

来源：Bioorganic & Medicinal Chemistry, 2008, 16(4): 1658-1675.

DOI：10.1016/j.bmc.2007.11.026

• QSAR
• A(1) adenosine receptor agonists
• discriminant analysis
• neural networks

Combined discriminant and regression analysis was carried out on a series of 167 A(1) adenosine receptor agonists to identify the best linear and nonlinear models for the design of new compounds with a better biological pro. le. On the basis of the best linear discriminant analysis and both linear and nonlinear Multi Layer Perceptron neural networks regression, we have designed and synthesized 14 carbonucleoside analogues of adenosine. Their biological activities were predicted and experimentally measured to demonstrate the capability of our model to avoid the prediction of false positives. A good agreement was found between the calculated and observed biological activity.

• 出版日期2008-2-15