- Publication
- Jan 22, 2024
Accurate quantum chemical reaction energies for lithium-mediated electrolyte decomposition and evaluation of density functional approximations
Debnath, et al. J. Phys. Chem. A, 2023, 127(44), 9178–9184- Publication
- Jan 22, 2024
Is the Functional Response of a Receptor Determined by the Thermodynamics of Ligand Binding?
Vögele, et al. J. Chem. Theory Comput., 2023, 19(22), 8414–8422- Publication
- Jan 18, 2024
Exploiting high-energy hydration sites for the discovery of potent peptide aldehyde inhibitors of the SARS-CoV-2 main protease with cellular antiviral activity
Carney, et al. Bioorganic & Medicinal Chemistry, 2024- Publication
- Dec 21, 2023
Predictive modeling of concentration-dependent viscosity behavior of monoclonal antibody solutions using artificial neural networks
Schmitt, et al. MAbs, 2023, 15(1), 2169440- Publication
- Dec 15, 2023
Using AlphaFold and Experimental Structures for the Prediction of the Structure and Binding Affinities of GPCR Complexes via Induced Fit Docking and Free Energy Perturbation
Dilek Coskun, et al. J. Chem. Theory Comput., 2023- Publication
- Dec 14, 2023
Basic Residues at Position 11 of α-Conotoxin LvIA Influence Subtype Selectivity between α3β2 and α3β4 Nicotinic Receptors via an Electrostatic Mechanism
Haufe, et al. ACS Chem. Neurosci, 2023- Publication
- Dec 13, 2023
Free Energy Perturbation Approach for Accurate Crystalline Aqueous Solubility Predictions
Hong, et al. J. Med. Chem., 2023- Publication
- Dec 13, 2023
Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279
Leit, et al. J. Med. Chem., 2023, 66(15), 10473–10496- Publication
- Nov 20, 2023
Geometric Deep Learning for Structure-Based Ligand Design
Powers, et al. ACS Central Science, 2023- Publication
- Sep 8, 2023
Shape-Based Virtual Screening of a Billion-Compound Library Identifies Mycobacterial Lipoamide Dehydrogenase Inhibitors
Michino, et al. ACS Bio & Med Chem Au, 2023- Publication
- Aug 28, 2023
FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning
C’sar de Oliveira, et al. Journal of Chemical Information and Modeling, 2023- Publication
- Jul 3, 2023
Disulfide Bond Engineering of an Endoglucanase from Penicillium verruculosum to Improve Its Thermostability
Anna Bashirova, et al. Int J Mol Sci, 2023, 20(7), 1602Case Studies
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Events
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Materials Science
- Jul 28th – Aug 1st, 2024
Biennial Conference on Chemical Education 2024
Schrödinger is excited to be participating in the Biennial Conference on Chemical Education 2024 taking place on July 28th – August 1st in Lexington, Kentucky.
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Life Science
- Aug 1, 2024
Schrödinger Pharmaceutical Formulation Day Japan 2024
製剤関連分野に焦点を当て、弊社のソリューションと応用事例の紹介セミナーを初開催します。
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Materials Science
- Aug 4th-8th, 2024
8th International Conference on Vibrational Optical Activity
Schrödinger is excited to be participating in the 8th International Conference on Vibrational Optical Activity taking place on August 4th – 8th in Bochum, Germany.
Publications
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- 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
- Jun 19, 2024
Structures of synaptic vesicle protein 2A and 2B bound to anticonvulsants
Mittal A, et al. Nature Structural & Molecular Biology, 2024- Publication
- Apr 23, 2024
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), 3812–3825Webinars
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Life Science
- Aug 13, 2024
Empowering scientists with integrated AI/ML modeling for rapid molecular property predictions
In this webinar, we will present LiveDesign Learning, a new module in Schrödinger’s LiveDesign collaborative enterprise informatics platform, for training and deploying state-of-the-art AI/ML models with minimal manual intervention.
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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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