Abstract
Virtual screening was performed against experimentally enabled homology models of the adenosine A 2A 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 (11-13 from 5, pK I = 7.5-8.5, 13- to >100-fold selective versus adenosine A 1; 14-16 from 1, pK I = 7.9-9.0, 19- to 59-fold selective).
Original language | English |
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Pages (from-to) | 1904 - 1909 |
Number of pages | 6 |
Journal | Journal of Medicinal Chemistry |
Volume | 55 |
Issue number | 5 |
DOIs | |
Publication status | Published - 2012 |
Externally published | Yes |