- Publication
- Sep 8, 2015
Novel Human Lipoxygenase Inhibitors Discovered Using Virtual Screening with Homology Models
Kenyon, et al. J. Med. Chem., 2006, 49, 1356-1363- Publication
- Sep 8, 2015
Selection of Nanobodies that Block the Enzymatic and Cytotoxic Activities of the Binary Clostridium Difficile Toxin CDT
Unger, et al. Scientific Reports, 2015, 5(7850), 1-10- Publication
- Sep 8, 2015
Pseudospectral Time-Dependent Density Functional Theory
Ko, et al. J. Chem. Phys., 2008, 128, 104103-104111- Publication
- Sep 8, 2015
Single-Site Vanadyl Activation, Functionalization, and Reoxidation Reaction Mechanism for Propane Oxidative Dehydrogenation on the Cubic V4O10 Cluster
Cheng, et al. J. Phys. Chem. C, 2007, 111, 5115-5127- Publication
- Sep 8, 2015
2,6-Disubstituted N-Arylsulfonyl Piperidines as Gamma-Secretase Inhibitors
Pissarnitski, et al. Bioorganic & Medicinal Chemistry Letters, 2007, 17, 57-62- Publication
- Sep 8, 2015
Hydroxide instead of bicarbonate in the structure of the oxygen evolving complex
Siegbahn, et al. J. Inorg. Biochem., 2006, 100, 1035-1040- Publication
- Jul 20, 2015
Type II kinase inhibitors show an unexpected inhibition mode against Parkinson-s disease-linked LRRK2 mutant G2019S
Liu, et al. Biochemistry, 2013, 52, 1725-1736- Publication
- Jul 20, 2015
Scaffold-based pan-agonist design for the PPAR’, PPAR’ and PPAR’ receptors
Zhang L.S.; Wang S.Q.; Xu W.R.; Wang R.L.; Wang J.F., PLos ONE, 2012, 7(10), DOI: 10.1371/journal.pone.0048453- Publication
- Jul 20, 2015
Design Potential Selective Inhibitors for Treating Cancer by Targeting the Src Homology 2 (SH2) Domain-Containing Phosphatase 2 (Shp2) with Core Hopping Approach
Duan Y.Q.; Ma Y.; Wang X.J.; Jin Y.Y.; Wang R.L.; Dong W.L.; Xu W.R.; Kong D.X.; Wang S.Q., Protein Pept. Lett., 2014, (21)6, 556-563(8)- Publication
- Jul 17, 2015
Structure tuning of pyrazolylpyrrole derivatives as ERK inhibitors utilizing dual tools; 3D-QSAR and side-chain hopping
Kim MH, et al. Bioorg Med Chem Lett, 2011, 21(16), 4900-4- Publication
- Jul 17, 2015
Structure based inhibitor design targeting glycogen phosphorylase B. Virtual screening, synthesis, biochemical and biological assessment of novel N-acyl-‘-d-glucopyranosylamines
Parmenopoulou V et al., Bioorg Med Chem, 2014, 22(17), 4810-25- Publication
- Jul 17, 2015
Consensus Induced Fit Docking (cIFD): Methodology, validation, and application to the discovery of novel Crm1 inhibitors
Kalid, et al. J. Comput. Aided Mol. Des., 2012, 26, 1217-1228Case Studies
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Design and Optimization of Novel Competitive, Non-peptidic, SARS-CoV-2 Mpro Inhibitors
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Novel druggable space in human KRAS G13D discovered using structural bioinformatics and a P-loop targeting monoclonal antibody
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Crystal structure prediction workflow for small molecule drug formulation
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