ArticleMolecular diversity2026
Cloud-based ligand-guided virtual screening with deep-learning-enhanced docking identifies a micromolar CXCR4 antagonist.
Article in Molecular diversity, 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
We report a cloud-executed, ligand-guided virtual screening workflow for practical and rapid experimental testing of CXCR4 antagonists. Using the Rush platform, an Enamine purchasable library (274,092 compounds) was standardized and pre-filtered to remove assay-interfering substructures, yielding 264,953 molecules for screening. A set of 18,378 compounds was identified through AMD070-based similarity filtering (Tanimoto ≥ 0.2, ECFP4). These candidates were then docked into the IT1t-bound CXCR4 structure using Gnina. A CNN pose-score cutoff (> 0.8) was applied as a pose-confidence filter, and the retained compounds were ranked by docking affinity (kcal/mol). The top 50 were triaged by pharmacokinetic-focused in silico assessment (SwissADME) to prioritize lead-like profiles and exclude structural alerts, resulting in 9 purchasable candidates for biological testing. Flow cytometry-based 12G5 competitive binding in Jurkat cells identified CUEN-837 as the initial hit (IC
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