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. Author manuscript; available in PMC: 2023 Dec 5.
Published in final edited form as: Br J Pharmacol. 2021 Apr 30;178(13):2709–2726. doi: 10.1111/bph.15463

FIGURE 1.

FIGURE 1

Tier-based strategy for virtual drug screening. We initiated the screening campaign by exploring the ability of 350,000 representative entries of the ZINC Drug Now repository (containing ~11 million commercially available compounds) to bind to the 6TM-μ receptor (6-TM-MOR) and 7TM-μ receptor (7-TM-MOR). The initial low number (i.e. 10) of independent docking attempts allowed the identification of best classes of putative binders. The isolated entries underwent two more exhaustive tiers of independent docking calculations (i.e. 100 and 500 attempts) that were designed to filter out putative hits with favourable binding energy towards μ receptor isoforms (additional details in the Methods section). We were able to purchase a total of 22 compounds that were retrieved from the top lists of (i) 6TM-, (ii) 7TM-selective, and (iii) non-isoform-selective docking solutions