文摘
Virtual screening was performed against experimentally enabled homology models of the adenosine A2A receptor, identifying a diverse range of ligand efficient antagonists (hit rate 9%). By use of ligand docking and Biophysical Mapping (BPM), hits 1 and 5 were optimized to potent and selective lead molecules (11鈥?b>13 from 5, pKI = 7.5鈥?.5, 13- to >100-fold selective versus adenosine A1; 14鈥?b>16 from 1, pKI = 7.9鈥?.0, 19- to 59-fold selective).