- 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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Study of key residues in MERS-CoV and SARS-CoV-2 main proteases for resistance against clinically applied inhibitors nirmatrelvir and ensitrelvir
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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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Schrödinger デジタル創薬セミナー: Into the Clinic ~計算化学がもたらす創薬プロセスの変貌~ 第14回
Advancements in machine learning enhanced in silico design: Impact on a pipeline of drug discovery programs
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Crystal structure prediction workflow for small molecule drug formulation
Early assessment of crystal polymorphism and thermodynamic solubility continues to be elusive for drug discovery and development despite its critical importance, especially for the ever-increasing fraction of poorly soluble drug candidates.
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With FEP+, “The Experiment is the Limit.”
Over the past century, small molecule drugs have represented the dominant modality in drug research, enabling medical breakthroughs that have saved countless lives.
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The complexity and size of drug candidates has grown in recent years as scientists pursue novel targets once considered undruggable.
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