ArticleACS medicinal chemistry letters2026
Novel Phosphodiesterase‑2 Inhibitors Discovered via Structure-Based Virtual Screening Targeting the Allosteric GAF‑B Domain.
Article in ACS medicinal chemistry letters, 2026. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Not yet cited in PubMed.
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Abstract
Phosphodiesterase-2 (PDE2) regulates intracellular cAMP and cGMP signaling and is an important therapeutic target. In this study, we performed the first virtual screening campaign targeting the allosteric GAF-B domain of PDE2 to identify novel allosteric inhibitors. Unlike conventional virtual screening methods based mainly on calculated binding energies, our approach incorporated binding mode analysis to rerank the top 5000 compounds according to the number of hydrogen-bonding and π-π stacking interactions with GAF-B residues. Experimental testing identified various novel PDE2 inhibitors, including compound
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