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- Aug 20, 2024
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
Damm, et al. ChemRxiv, 2024- Publication
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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
Sampson JM, et al. Journal of Molecular Biology, 2024- Publication
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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
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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
- Jun 14, 2024
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, Preprint- Publication
- Sep 3, 2024
In silico enabled discovery of KAI-11101, a preclinical DLK inhibitor for the treatment of neurodegenerative disease and neuronal injury
Lagiakos H.R., et al. ChemRxiv, 2024, Preprint- Publication
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FEP augmentation as a means to solve data paucity problems for machine learning in chemical biology
Burger PB, et al. J. Chem. Inf. Model., 2024, 64(9), 3812–3825Case Studies
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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, Preprint- Publication
- Aug 13, 2024
OPLS5: Addition of polarizability and improved treatment of metals
Damm, et al. ChemRxiv, 2024- Publication
- Aug 26, 2024
Accurate physics-based prediction of binding affinities of RNA and DNA targeting ligands
Abramyan, et al. ChemRxiv, 2024, PreprintWebinars
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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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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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