ArticleScience advances2024
Small molecules from antibody pharmacophores (SMAbPs) as a hit identification workflow for immune checkpoints.
Article in Science advances, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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Who cites it
5 citing papers in PubMed.
- HTS-Oracle X: AI-Guided Prospective Discovery of Small Molecule Immune Checkpoint Binders.ACS medicinal chemistry letters · 2026Article
- Multicomplex Pharmacophore Modeling of Estrogen Receptors Suggests the Probable Repurposing of Procaterol as an Antiproliferative Agent Against Breast Cancer Cells.International journal of molecular sciences · 2026Article
- Discovery of CD28-Targeted Small Molecule Inhibitors of T Cell Co-Stimulation Using Affinity Selection-Mass Spectrometry (AS-MS) and Ex Vivo Validation.Journal of medicinal chemistry · 2025Article
- Phenotypic and targeted drug discovery in immune therapeutics: challenges, opportunities, and future directions.RSC advances · 2025Review
- TREM2 and LAG-3 in cancer and Alzheimer's disease immunotherapy.Trends in pharmacological sciences · 2025Review
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Authors and funding
2 authors.
Funding
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Abstract
Small-molecule modulators of immune checkpoints are poised to revolutionize cancer immunotherapy. However, efficient strategies for hit identification are lacking. We introduce small molecules from antibody pharmacophores (SMAbPs), a workflow leveraging cocrystal structures of checkpoints with antibodies to create pharmacophore maps for virtual screening. Applying SMAbPs to five immune checkpoints yielded hits with submicromolar potency in both cell-free and cellular assays. Notably, SMAbPs identified the most potent T cell immunoglobulin and mucin-domain containing-3 and V-domain immunoglobulin suppressor of T cell activation (VISTA) inhibitors reported to date and first-in-class modulators of B and T lymphocyte attenuator, 4-IBB, and CD27. Targeting inhibitory and costimulatory checkpoints with hits identified through SMAbPs demonstrated remarkable in vivo antitumor activity, exemplified by MG-V-53 (VISTA inhibitor) and MG-C-30 (CD27 agonist), which significantly reduced tumor volumes in MC38 and EG7-OVA mouse models, respectively.
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Registered trials
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