IBBR Publications
Found 32 results
Filters: Author is Yu, Wenbo [Clear All Filters]
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Identification and characterization of fragment binding sites for allosteric ligand design using the site identification by ligand competitive saturation hotspots approach (SILCS-Hotspots). Biochim Biophys Acta Gen Subj. 2020 ;1864(4):129519.
. Impact of electronic polarizability on protein-functional group interactions. Phys Chem Chem Phys. 2020 ;22(13):6848-6860.
. Optimization of a Benzothiazole Indolene Scaffold Targeting Bacterial Cell Wall Assembly. Drug Des Devel Ther. 2020 ;14:567-574.
. The SKI complex is a broad-spectrum, host-directed antiviral drug target for coronaviruses, influenza, and filoviruses. Proc Natl Acad Sci U S A. 2020 ;117(48):30687-30698.
Structure of the cell-binding component of the binary toxin reveals a di-heptamer macromolecular assembly. Proc Natl Acad Sci U S A. 2020 .
Optimization and Evaluation of Site-Identification by Ligand Competitive Saturation (SILCS) as a Tool for Target-Based Ligand Optimization. J Chem Inf Model. 2019 .
. Second harmonic generation detection of Ras conformational changes and discovery of a small molecule binder. Proc Natl Acad Sci U S A. 2019 .
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Computer-Aided Drug Design Methods. Methods Mol Biol. 2017 ;1520:85-106.
. The Expanding Role of the BCL6 Oncoprotein as a Cancer Therapeutic Target. Clin Cancer Res. 2017 ;23(4):885-893.
. Iodobenzene-Catalyzed Synthesis of Phenanthridinones via Oxidative C-H Amidation. J Org Chem. 2017 ;82(7):3589-3596.
. Estimating glycosaminoglycan-protein interaction affinity: water dominates the specific antithrombin-heparin interaction. Glycobiology. 2016 ;26(10):1041-1047.
. Iminoguanidines as Allosteric Inhibitors of the Iron-Regulated Heme Oxygenase (HemO) of Pseudomonas aeruginosa. J Med Chem. 2016 ;59(14):6929-42.
. Novel protein-inhibitor interactions in site 3 of Ca(2+)-bound S100B as discovered by X-ray crystallography. Acta Crystallogr D Struct Biol. 2016 ;72(Pt 6):753-60.
Rationally designed BCL6 inhibitors target activated B cell diffuse large B cell lymphoma. J Clin Invest. 2016 ;126(9):3351-62.
Structure-based design of N-substituted 1-hydroxy-4-sulfamoyl-2-naphthoates as selective inhibitors of the Mcl-1 oncoprotein. Eur J Med Chem. 2016 ;113:273-92.
Facile Synthesis of Spirocyclic Lactams from β-Keto Carboxylic Acids. Org Lett. 2015 ;17(12):3070-3.
. Mapping functional group free energy patterns at protein occluded sites: nuclear receptors and G-protein coupled receptors. J Chem Inf Model. 2015 ;55(3):700-8.
. Pharmacophore modeling using site-identification by ligand competitive saturation (SILCS) with multiple probe molecules. J Chem Inf Model. 2015 ;55(2):407-20.
. Structure-activity exploration of a small-molecule Lipid II inhibitor. Drug Des Devel Ther. 2015 ;9:2383-94.
. Sampling of Organic Solutes in Aqueous and Heterogeneous Environments Using Oscillating Excess Chemical Potentials in Grand Canonical-like Monte Carlo-Molecular Dynamics Simulations. J Chem Theory Comput. 2014 ;10(6):2281-2290.
. Site-Identification by Ligand Competitive Saturation (SILCS) assisted pharmacophore modeling. J Comput Aided Mol Des. 2014 ;28(5):491-507.
. Inclusion of multiple fragment types in the site identification by ligand competitive saturation (SILCS) approach. J Chem Inf Model. 2013 ;53(12):3384-98.
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