Revisiting a receptor-based pharmacophore hypothesis for human A2a adenosine receptor antagonists

…, E Novellino, KN Klotz, G Spalluto, S Moro

Index: Bacilieri, Magdalena; Ciancetta, Antonella; Paoletta, Silvia; Federico, Stephanie; Cosconati, Sandro; Cacciari, Barbara; Taliani, Sabrina; Da Settimo, Federico; Novellino, Ettore; Klotz, Karl Norbert; Spalluto, Giampiero; Moro, Stefano Journal of Chemical Information and Modeling, 2013 , vol. 53, # 7 p. 1620 - 1637

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Citation Number: 6

Abstract

The application of both structure-and ligand-based design approaches represents to date one of the most useful strategies in the discovery of new drug candidates. In the present paper, we investigated how the application of docking-driven conformational analysis can improve the predictive ability of 3D-QSAR statistical models. With the use of the crystallographic structure in complex with the high affinity antagonist ZM 241385 (4-(2-[7- ...