- Publication
- Feb 3, 2010
The Two Enantiomers of Citalopram Bind to the Human Serotonin Transporter in Reversed Orientations
Koldso, et al. J. Am. Chem. Soc., 2010, 132, 1311-1322
- Publication
- Feb 2, 2010
Discovery of Novel Fibroblast Growth Factor Receptor 1 Kinase Inhibitors by Structure-Based Virtual Screening
Ravindranathan, et al. J. Med. Chem., 2010, 53, 1662-1672
- Publication
- Feb 1, 2010
AP24163 Inhibits the Gatekeeper Mutant of BCR-ABL and Suppresses In vitro Resistance
Azam M.; Powers, et al. Chem. Biol. Drug Des., 2010, 75, 223-227
- Publication
- Feb 1, 2010
Thyrotropin-releasing hormone and its receptors–a hypothesis for binding and receptor activation
Engel, et al. Pharmacol. Ther., 2007, 113, 410-419
- Publication
- Jan 29, 2010
Characterization of Proton Coupled Electron Transfer in a Biomimetic Oxomanganese Complex: Evaluation of the DFT B3LYP Level of Theory
Wang, et al. J. Chem. Theory Comput., 2010, 6, 755-760
- Publication
- Jan 28, 2010
Novel Inhibitors of Dengue Virus Methyltransferase: Discovery by in Vitro-Driven Virtual Screening on a Desktop Computer Grid
Podvinec, et al. J. Med. Chem., 2010, 53, 1483-1495
- Publication
- Jan 1, 2010
Computational Approaches for Fragment-Based and De Novo Design
Loving, et al. Curr. Top. Med. Chem., 2010, 10, 14-32
- Publication
- Dec 9, 2009
A Role for a Specific Cholesterol Interaction in Stabilizing the Apo Configuration of the Human A2A Adenosine Receptor
Lyman, et al. Structure, 2009, 17, 1660-1668
- Publication
- Dec 8, 2009
Molecular Docking of Carbohydrate Ligands to Antibodies: Structural Validation against Crystal Structures
Agostino, et al. J. Chem. Inf. Model., 2009, 49, 2749-2760
- Publication
- Dec 7, 2009
Position 5.46 of the Serotonin 5-HT2A Receptor Contributes to a Species-Dependent Variation for the 5-HT2C Agonist (R)-9-Ethyl-1,3,4,10b-tetrahydro-7- trifluoromethylpyrazino[2,1-a]isoindol-6(2H)-one: Impact on Selectivity and Toxicological Evaluation
Miller, et al. Mol. Pharmacol., 2009, 76, 1211-1219
- Publication
- Dec 1, 2009
Position 5.46 of the Serotonin 5-HT2A Receptor Contributes to a Species-Dependent Variation for the 5-HT2C Agonist (R)-9-Ethyl-1,3,4,10b-tetrahydro-7-trifluoromethylpyrazino[2,1-a]isoindol-6(2H)-one: Impact on Selectivity and Toxicological Evaluation
Miller, et al. Mol Pharmacol, 2009, 76, 1211-1219
- Publication
- Dec 1, 2009
Extension of QM/MM docking and its applications to metalloproteins
Cho, et al. J. Comput. Chem., 2009, 30, 2609-2616
Webinars
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- Apr 23, 2025
Computational strategies for discovering and optimizing RNA- and DNA-targeting molecules
In this webinar, we will showcase how Schrödinger’s advanced computational solutions are enabling accurate and efficient targeting of RNA and DNA systems by small molecules.
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Life Science
- Apr 16, 2025
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16回
Accelerating protein degrader discovery: Computational strategies for degrader design and optimization
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Materials Science
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Accelerating pharmaceutical formulations using machine learning approaches
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BACE1 Inhibitor Design Using Free Energy Perturbation
Prepare, run, and analyze a free energy perturbation (FEP) simulation for a series of BACE1 inhibitors using FEP+.
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Ligand Binding Pose Prediction for FEP+ using Core-Constrained Docking
Generate starting poses for FEP simulations for a series of BACE1 inhibitors using core constrained docking
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Prepare, run, and perform simple analysis on an all-atom MD simulation with Desmond.
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A free video series introducing the basics of using Maestro Bioluminate.
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A Sneak Peek into Renumbering Residues and the Project Table in BioLuminate
The sixth video in the Getting Going with Maestro BioLuminate Video Series: renaming chains and residues, the Project Table.
Publications
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- Mar 5, 2025
A robust crystal structure prediction method to support small molecule drug development with large scale validation and blind study
Zhou, et al. Nature Communications, 2025, 16, 2210
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Exploiting solvent exposed salt-bridge interactions for the discovery of potent inhibitors of SOS1 using free-energy perturbation simulations
Leffler, et al. ACS Medicinal Chemistry Letters, 2025
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Predicting Resistance to Small Molecule Kinase Inhibitors
Nagarajan, et al. Journal of Chemical Information and Modeling, 2025, Preprint
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- Oct 29, 2024
20 Years of Glide: A Legacy of Docking Innovation and the Next Frontier with Glide WS
Glide has long set the gold standard for commercial molecular docking software due to its robust performance in both binding mode prediction and empirical scoring tasks, ease of use, and tight integration with Schrödinger’s Maestro interface and molecular discovery workflows.
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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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Learn how to deploy the technology and best practices of Schrödinger software for your project success. Find training resources, tutorials, quick start guides, videos, and more.
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