ArticleRSC medicinal chemistry2020
Discovery of a novel kinase hinge binder fragment by dynamic undocking.
Article in RSC medicinal chemistry, 2020. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 8 papers.
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Who cites it
8 citing papers in PubMed.
- Maternal Embryonic Leucine Zipper Kinase (MELK) as a Promising Therapeutic Target in Triple Negative Breast Cancer.Anti-cancer agents in medicinal chemistry · 2025Review
- Computational Design of Inhibitors Targeting the Catalytic β Subunit ofAntibiotics (Basel, Switzerland) · 2022Article
- Consensus Virtual Screening Identified [1,2,4]Triazolo[1,5-b]isoquinolines As MELK Inhibitor Chemotypes.ChemMedChem · 2022Article
- Fragment-to-Lead Medicinal Chemistry Publications in 2020.Journal of medicinal chemistry · 2022Review
- Exploring the druggability of the binding site of aurovertin, an exogenous allosteric inhibitor of FFrontiers in pharmacology · 2022Article
- Extended many-item similarity indices for sets of nucleotide and protein sequences.Computational and structural biotechnology journal · 2021Article
- Identification of LASSBio-1945 as an inhibitor of SARS-CoV-2 main protease (MRSC medicinal chemistry · 2021Article
- Anti-Inflammatory and Tau Phosphorylation-Inhibitory Effects of Eupatin.Molecules (Basel, Switzerland) · 2020Article
Corrections and comments
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Authors and funding
9 authors.
Funding
No grant is acknowledged in the PubMed record.
Abstract
One of the key motifs of type I kinase inhibitors is their interactions with the hinge region of ATP binding sites. These interactions contribute significantly to the potency of the inhibitors; however, only a tiny fraction of the available chemical space has been explored with kinase inhibitors reported in the last twenty years. This paper describes a workflow utilizing docking with rDock and dynamic undocking (DUck) for the virtual screening of fragment libraries in order to identify fragments that bind to the kinase hinge region. We have identified 8-amino-2
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Registered trials
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