- Publication
- Sep 8, 2015
Structure-guided discovery of cyclin-dependent kinase inhibitors
Fischmann, et al. Biopolymers, 2008, 89, 372-379- Publication
- Sep 8, 2015
Antibody Structure Determination Using a Combination of Homology Modeling, Energy-Based Refinement, and Loop Prediction
Zhu, et al. Proteins, 2014, 82(8), 1646-1655- Publication
- Sep 8, 2015
Intermediates in dioxygen activation by methane monooxygenase: a QM/MM study
Rinaldo, et al. J. Am. Chem. Soc., 2007, 129, 3135-3147- Publication
- Sep 8, 2015
Structure-based approach to the prediction of disulfide bonds in proteins
Salam, et al. Protein Eng. Des. Sel., 2014, 27(10), 365-74- Publication
- Sep 8, 2015
Modeling of Ligation-induced Helix/Loop Displacements in Myoglobin: Toward an Understanding of Hemoglobin Allostery
Guallar, et al. J. Am. Chem. Soc., 2006, 128, 5427-5435- Publication
- Sep 8, 2015
Docking covalent inhibitors: A parameter free approach to pose prediction and scoring
Zhu, et al. J. Chem. Inf. Model., 2014, 54, 1932-1940- Publication
- Sep 8, 2015
Substrate Hydroxylation in Methane Monooxygenase: Quantitative Modeling via Mixed Quantum Mechanics/Molecular Mechanics Techniques
Gherman, et al. J. Am. Chem. Soc., 2005, 127, 1025-1037- Publication
- Sep 8, 2015
Ab initio structure prediction of the antibody hypervariable H3 loop
Zhu, et al. Proteins, 2013, 81(6), 1081-1089- Publication
- Sep 8, 2015
Dioxygen Activation in Methane Monooxygenase: A Theoretical Study
Gherman, et al. J. Am. Chem. Soc., 2004, 126, 2978-2990- Publication
- Sep 8, 2015
Prediction of Long Loops with Embedded Secondary Structure Using the Protein Local Optimization Program
Miller, et al. J. Chem. Theory Comput., 2013, 9(3), 1846-1864- Publication
- Sep 8, 2015
Cytochrome P450CAM Enzymatic Catalysis Cycle: A Quantum Mechanics/Molecular Mechanics Study
Guallar, et al. J. Am. Chem. Soc., 2004, 126, 8501-8508- Publication
- Sep 8, 2015
A Structure-Based Virtual Screening Approach for Discovery of Covalently Bound Ligands
Toledo Warshaviak, et al. J. Chem. Inf. Model, 2014, 54(7), 1941-1950Case Studies
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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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Harnessing free energy calculations to achieve kinome-wide selectivity in drug discovery campaigns: Wee1 case study
Knight J, et al. ChemRxiv, 2024, PreprintWebinars
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- Sep 12, 2024
Accelerated in silico discovery of SGR-1505: A potent MALT1 allosteric inhibitor for the treatment of mature B-cell malignancies
We are delighted to bring you another webinar in our series Stories of Drug Hunting in a Digital Age – featuring conversations with veteran drug hunters who share their unique drug discovery stories, from idea to development candidate.
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Characterizing small drug-like molecules with automated computational spectra prediction
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We recently sat down with Edward Miller, Senior Director of Protein Structure Modeling at Schrödinger, to discuss his experience using AlphaFold models for SBDD.
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