- 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), 1941-1950- Publication
- Sep 8, 2015
Structure of the Arabidopsis thaliana TOP2 oligopeptidase
Wang, et al. Acta. Crystallogr. F Struct. Biol. Commun., 2014, 70(Pt 5), 555-559- Publication
- Sep 8, 2015
Theoretical Study of Cisplatin Binding to Purine Bases: Why Does Cisplatin Prefer Guanine over Adenine as Substrate?
Baik, et al. J. Am. Chem. Soc., 2003, 125, 14082-14092- Publication
- Sep 8, 2015
A Structure-Based Model for Predicting Serum Albumin Binding
Lexa, et al. PLoS ONE, 2014, 9(4), e93323Case Studies
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OPLS5: Addition of polarizability and improved treatment of metals
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Accurate physics-based prediction of binding affinities of RNA and DNA targeting ligands
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Robust prediction of relative binding energies for protein-protein complex mutations using free energy perturbation calculations
Sampson JM, et al. Journal of Molecular Biology, 2024Webinars
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Computationally-Guided Drug Formulation Webinar Series
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- Sep 18, 2024
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12回
Accelerated In silico Discovery of SGR-1505: a Potent MALT1 Allosteric Inhibitor for the Treatment of Mature B-cell Malignancies
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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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Latest insights from Extrapolations blog
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.
Tackling Drug Solubility: AbbVie and Schrödinger Collaborate to Advance Accurate Prediction Methods
The complexity and size of drug candidates has grown in recent years as scientists pursue novel targets once considered undruggable.
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Can AlphaFold Models be Used for Structure-Based Drug Design? A Perspective Two Years In
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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