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- W2960482952 abstract "Abstract The σ 1 receptor is a transmembrane protein implicated in several pathophysiological conditions, including neurodegenerative disease 1 , drug addiction 2 , cancer 3 , and pain 4 . However, there are no high-throughput functional assays for σ 1 receptor drug discovery. Here, we assessed high-throughput structure-based computational docking for discovery of novel ligands of the σ 1 receptor. We screened a library of over 6 million compounds using the Schrödinger Glide package, followed by experimental characterization of top-scoring candidates. 77% of tested candidates bound σ1 with high affinity (10-550 nM). These include compounds with high selectivity for the σ 1 receptor compared to the genetically unrelated but pharmacologically similar σ 2 receptor, as well as compounds with substantial cross-reactivity between the two receptors. These results establish structure-based virtual screening as a highly effective platform for σ 1 receptor ligand discovery." @default.
- W2960482952 created "2019-07-23" @default.
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- W2960482952 date "2019-07-11" @default.
- W2960482952 modified "2023-09-25" @default.
- W2960482952 title "Virtual screening identifies novel high-affinity σ1 receptor ligands" @default.
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- W2960482952 doi "https://doi.org/10.1101/699793" @default.
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