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Design and Optimization of Novel Competitive, Non-peptidic, SARS-CoV-2 Mpro Inhibitors
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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
Jungholm O et al., Scientific Reports, 2024, 14(1), 19656- Publication
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Harnessing free energy calculations to achieve kinome-wide selectivity in drug discovery campaigns: Wee1 case study
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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
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WScore: A flexible and accurate treatment of explicit water molecules in ligand−receptor docking
Murphy, et al. J Med Chem, 2016, 59(9), 4364-4384- Publication
- Aug 2, 2024
Quantum chemical package Jaguar: A survey of recent developments and unique features
Cao, et al. The Journal of Chemical Physics, 2024, 161(5), 052502- Publication
- Jun 21, 2024
Discovery of a novel mutant-selective epidermal growth factor receptor inhibitor using in silico enabled drug discovery platform
Igawa H, et al. ChemRxiv, 2024, Preprint- Publication
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Structures of synaptic vesicle protein 2A and 2B bound to anticonvulsants
Mittal A, et al. Nature Structural & Molecular Biology, 2024- Publication
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Incorporation of multiple β2-hydroxy acids into a protein in vivo using an orthogonal aminoacyl-tRNA synthetase
Hamlish NX, et al. ACS Central Science, 2024, 10(5), 1044–1053Case Studies
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Design and Optimization of Novel Competitive, Non-peptidic, SARS-CoV-2 Mpro Inhibitors
Jacobs, et al. ACS Medicinal Chemistry Letters, 2023, 14(10)- Publication
- Jun 24, 2024
Study of key residues in MERS-CoV and SARS-CoV-2 main proteases for resistance against clinically applied inhibitors nirmatrelvir and ensitrelvir
Krismer L et al., Npj Viruses, 2024, 2(1), 23- Publication
- Aug 23, 2024
Novel druggable space in human KRAS G13D discovered using structural bioinformatics and a P-loop targeting monoclonal antibody
Jungholm O et al., Scientific Reports, 2024, 14(1), 19656Webinars
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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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Join us this fall for Schrödinger’s Drug Formulation Webinar Series – five webinars in which we will explore how the latest computational modeling tools are impacting the various steps in the pharmaceutical formulation process.
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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.
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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