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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
Abramyan, et al. ChemRxiv, 2024, Preprint- Publication
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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
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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
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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), 1044–1053- Publication
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AutoDesigner – Core Design, a de novo design algorithm for chemical scaffolds: Application to the design and synthesis of novel selective Wee1 inhibitors
Bos P, et al. ChemRxiv, 2024, PreprintCase 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
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), 19656- Publication
- Aug 20, 2024
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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Computationally-Guided Drug Formulation Webinar Series
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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Accelerated in silico discovery of SGR-1505: A potent MALT1 allosteric inhibitor for the treatment of mature B-cell malignancies
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Characterizing small drug-like molecules with automated computational spectra prediction
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