ArticleJournal of medicinal chemistry2016
Delineation of Polypharmacology across the Human Structural Kinome Using a Functional Site Interaction Fingerprint Approach.
Article in Journal of medicinal chemistry, 2016. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 16 papers.
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Who cites it
16 citing papers in PubMed.
- Advances in reversible covalent kinase inhibitors.Medicinal research reviews · 2025Review
- Article
- Comprehensive detection and characterization of human druggable pockets through binding site descriptors.Nature communications · 2024Article
- Unveiling promising phytocompounds from Moringa oleifera as dual inhibitors of EGFRJournal, genetic engineering & biotechnology · 2024Article
- How Ligands Interact with the Kinase Hinge.ACS medicinal chemistry letters · 2023Article
- Rigid Scaffolds Are Promising for Designing Macrocyclic Kinase Inhibitors.ACS pharmacology & translational science · 2023Article
- Structural Insight and Development of EGFR Tyrosine Kinase Inhibitors.Molecules (Basel, Switzerland) · 2022Review
- Structural Insights into Characterizing Binding Sites in Epidermal Growth Factor Receptor Kinase Mutants.Journal of chemical information and modeling · 2019Article
- A benchmark driven guide to binding site comparison: An exhaustive evaluation using tailor-made data sets (ProSPECCTs).PLoS computational biology · 2018Article
- Novel pharmacological maps of protein lysine methyltransferases: key for target deorphanization.Journal of cheminformatics · 2018Article
- Recon3D enables a three-dimensional view of gene variation in human metabolism.Nature biotechnology · 2018Article
- VariFunNet, an integrated multiscale modeling framework to study the effects of rare non-coding variants in Genome-Wide Association Studies: applied to Alzheimer's Disease.Proceedings. IEEE International Conference on Bioinformatics and Biomedicine · 2017Article
- On the importance of composite protein multiple ligand interactions in protein pockets.Journal of computational chemistry · 2017Article
- Determining Cysteines Available for Covalent Inhibition Across the Human Kinome.Journal of medicinal chemistry · 2017Article
- Chemistry-based molecular signature underlying the atypia of clozapine.Translational psychiatry · 2017Article
- Article
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4 authors.
Funding
Abstract
Targeted polypharmacology of kinases has emerged as a promising strategy to design efficient and safe therapeutics. Here, we perform a systematic study of kinase-ligand binding modes for the human structural kinome at scale (208 kinases, 1777 unique ligands, and their complexes) by integrating chemical genomics and structural genomics data and by introducing a functional site interaction fingerprint (Fs-IFP) method. New insights into kinase-ligand binding modes were obtained. We establish relationships between the features of binding modes, the ligands, and the binding pockets, respectively. We also drive the intrinsic binding specificity and which correlation with amino acid conservation. Third, we explore the landscape of the binding modes and highlight the regions of "selectivity pocket" and "selectivity entrance". Finally, we demonstrate that Fs-IFP similarity is directly correlated to the experimentally determined profile. These improve our understanding of kinase-ligand interactions and contribute to the design of novel polypharmacological therapies targeting kinases.
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