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- W2891073039 abstract "In the search for new demethylase inhibitors, we have developed a multistep protocol for in silico screening. Millions of poses generated by high-throughput docking or a 3D-pharmacophore search are first minimized by a classical force field and then filtered by semiempirical quantum mechanical calculations of the interaction energy with a selected set of functional groups in the binding site. The final ranking includes solvation effects which are evaluated in the continuum dielectric approximation (finite-difference Poisson equation). Application of the multistep protocol to JMJD3 jumonji demethylase has resulted in a dozen low-micromolar inhibitors belonging to five different chemical classes. We have solved the crystal structure of JMJD3 inhibitor 8 in the complex with UTX (a demethylase in the same subfamily as JMJD3) which validates the predicted binding mode. Compound 8 is a promising candidate for future optimization as it has a favorable ligand efficiency of 0.32 kcal/mol per nonhydrogen atom." @default.
- W2891073039 created "2018-09-27" @default.
- W2891073039 creator A5035048768 @default.
- W2891073039 creator A5046553738 @default.
- W2891073039 creator A5052324703 @default.
- W2891073039 date "2018-09-18" @default.
- W2891073039 modified "2023-10-18" @default.
- W2891073039 title "<i>In Silico</i> Identification of JMJD3 Demethylase Inhibitors" @default.
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- W2891073039 doi "https://doi.org/10.1021/acs.jcim.8b00539" @default.
- W2891073039 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30226987" @default.
- W2891073039 hasPublicationYear "2018" @default.
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