In search of novel ligands using a structure-based approach: a case study on the adenosine A_2A receptor.

ABSTRACT: In this work, we present a case study to explore the challenges associated with finding novel molecules for a receptor that has been studied in depth and has a wealth of chemical information available. Specifically, we apply a previously described protocol that incorporates explicit water molecules in the ligand binding site to prospectively screen over 2.5 million drug-like and lead-like compounds from the commercially available eMolecules database in search of novel binders to the adenosine A_2A receptor (A_2AAR). A total of seventy-one compounds were selected for purchase and biochemical assaying based on high ligand efficiency and high novelty (Tanimoto coefficient ≤0.25 to any A_2AAR tested compound). These molecules were then tested for their affinity to

SUBMITTER: Lenselink EB 

PROVIDER: S-EPMC5083784 | biostudies-literature | 2016 Oct

REPOSITORIES: biostudies-literature