The four Adenosine Receptors (ARs), namely A1, A2A, A2B and A3, are a family of GPCRs with well recognized therapeutic potential in disorders such as inflammatory processes, asthma and Parkinson's Disease.In this work, we present results of a ligand-based virtual screening (LBVS) approach aimed at obtaining novel chemotypes with sufficient potency and selectivity to be considered lead compounds on each of the four human ARs. To this end, multi-objective model generation was performed with the molecular similarity searching tool MOLPRINT 2D employing curated datasets from ChEMBL database in order to develop bioactivity models for each AR. These models were subsequently employed to screen both public and proprietary databases for both potent and selective novel compounds of these receptors.The virtual hits are currently under pharmacological evaluation. In order to allow for a comparison with other methods, the outcome of this study with recent structure-based VS on ARs is presented.

Discovery of potent and selective adenosine receptor ligands via multi-objective design

243rd National Meeting (2012)

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