ArticleBMC bioinformatics2017
The use of novel selectivity metrics in kinase research.
Article in BMC bioinformatics, 2017. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 21 papers.
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Who cites it
21 citing papers in PubMed.
- CUE: A Chemical Uncertainty-Aware Embedding Framework for Multimodal Drug Selectivity Prediction.Journal of chemical information and modeling · 2026Article
- An Experimentally Validated Structure-Based Virtual Screening Approach to Identify Nucleotide-Binding Protein Inhibitors as a New Source of Kinase Inhibitors.Pharmaceuticals (Basel, Switzerland) · 2026Article
- Polypharmacology is an enduring and nearly universal property of kinase inhibitors.bioRxiv : the preprint server for biology · 2026Article
- Hybrid Dihydropyrimidinones Targeting AKT Signaling: Antitumor Activity in Hormone-Dependent 2D and 3D Cancer Models.Pharmaceutics · 2025Article
- Discovery of BAY-405: An Azaindole-Based MAP4K1 Inhibitor for the Enhancement of T-Cell Immunity against Cancer.Journal of medicinal chemistry · 2024Article
- Cancer selective cell death induction by a bivalent CK2 inhibitor targeting the ATP site and the allosteric αD pocket.iScience · 2024Article
- Discovery of IRAK4 InhibitorsJournal of medicinal chemistry · 2024Article
- Article
- CMGC Kinases in Health and Cancer.Cancers · 2023Review
- Modulation of tau tubulin kinases (TTBK1 and TTBK2) impacts ciliogenesis.Scientific reports · 2023Article
- Selective Inhibition of Bruton's Tyrosine Kinase by a Designed Covalent Ligand Leads to Potent Therapeutic Efficacy in Blood Cancers Relative to Clinically Used Inhibitors.ACS pharmacology & translational science · 2022Article
- De Novo Discovery of Thiopeptide Pseudo-natural Products Acting as Potent and Selective TNIK Kinase Inhibitors.Journal of the American Chemical Society · 2022Article
- Protein proximity networks and functional evaluation of the casein kinase 1 gamma family reveal unique roles for CK1γ3 in WNT signaling.The Journal of biological chemistry · 2022Article
- Target-specific compound selectivity for multi-target drug discovery and repurposing.Frontiers in pharmacology · 2022Article
- Evaluation of a Selective Chemical Probe Validates That CK2 Mediates Neuroinflammation in a Human Induced Pluripotent Stem Cell-Derived Microglial Model.Frontiers in molecular neuroscience · 2022Article
- Development of a potent and selective chemical probe for the pleiotropic kinase CK2.Cell chemical biology · 2021Article
- Is Structure-Based Drug Design Ready for Selectivity Optimization?Journal of chemical information and modeling · 2020Article
- PKIS deep dive yields a chemical starting point for dark kinases and a cell active BRSK2 inhibitor.Scientific reports · 2020Article
- How We Think about Targeting RNA with Small Molecules.Journal of medicinal chemistry · 2020Article
- Gini Coefficients as a Single Value Metric to Define Chemical Probe Selectivity.ACS chemical biology · 2020Article
Corrections and comments
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Authors and funding
3 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
backgroundCompound selectivity is an important issue when developing a new drug. In many instances, a lack of selectivity can translate to increased toxicity. Protein kinases are particularly concerned with this issue because they share high sequence and structural similarity. However, selectivity may be assessed early on using data generated from protein kinase profiling panels.
resultsTo guide lead optimization in drug discovery projects, we propose herein two new selectivity metrics, namely window score (WS) and ranking score (RS). These metrics can be applied to standard in vitro data-including intrinsic enzyme activity/affinity (Ki, IC
conclusionsWe performed a comparative analysis of their respective performance on several data sets against already published selectivity metrics and analyzed how they might influence compound selection. Our results showed that the two new metrics bring additional information to prioritize compound selection. Two novel metrics were developed to better estimate selectivity of compounds screened on multiple proteins.
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