ArticleACS omega2026
Identification of Novel Small-Molecule Janus Kinase 1 and 2 Inhibitors Through Structure-Based Virtual Screening,
Article in ACS omega, 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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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
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Authors and funding
5 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
Janus kinases (JAKs) are central mediators of cytokine-driven signal transducer and activator of transcription (STAT) signaling, and dysregulation of the JAK-STAT axis is implicated in inflammatory, autoimmune, and neoplastic diseases. To identify new small-molecule inhibitors of Janus kinase 1 (JAK1) and Janus kinase 2 (JAK2), we implemented an integrated virtual screening workflow combining structure-based docking and ligand-based prioritization using the InterBioScreen (IBS) compound library. A drug-likeness filter reduced 521,627 IBS molecules to 116,064 candidates, which were then docked into the ATP-binding sites of JAK1 (PDB ID: 4EI4) and JAK2 (PDB ID: 6VGL) using Glide SP; compounds were prioritized using docking score thresholds of <- 8.5 kcal/mol (JAK1) and <- 9.0 kcal/mol (JAK2), yielding 407 JAK1- and 298 JAK2-focused hits. Subsequent analysis shortlisted 42 candidates for enzymatic evaluation.
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Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.