We aspire to screen all purchasable chemicals in ligand discovery campaigns using computational molecular docking.  However, the number of compounds available for purchase is growing rapidly, doubling every two-and-half years, driven by make-on-demand synthesis.  Here, we present: (1) the growth in size and diversity of our dockable databases stored in the ZINC database; (2) how docking, using a mathematical model, is impacted by this growth; and (3) three-large-scale docking screens against (i) AmpC beta lactamase, (ii) Serotonin Receptor (5HT2a), and (iii) Dopamine Receptor (DRD4).  Docking hits are tested in experimental assays and x-ray determination is performed on AmpC hits.  Through our large-scale docking, we have discovered new chemotypes with desired biological effects (i.e. potent selective biased agonists). <br/>

Leveraging expanding purchasable chemical space for ligand discovery

256th National Meeting (2018)

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