Found 30 results
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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..
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 .
An activating mutation of the NSD2 histone methyltransferase drives oncogenic reprogramming in acute lymphocytic leukemia. Oncogene. 2018 .
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..
The novel BH3 α-helix mimetic JY-1-106 induces apoptosis in a subset of cancer cells (lung cancer, colon cancer and mesothelioma) by disrupting Bcl-xL and Mcl-1 protein-protein interactions with Bak. Mol Cancer. 2013 ;12(1):42.
Six-site polarizable model of water based on the classical Drude oscillator. J Chem Phys. 2013 ;138(3):034508..