- Publication
- Jan 15, 2009
Computational modeling of the electronic structure of Oligothiophenes with various side chains
Wang T., et al. J. Phys. Chem. C, 2009, 113, 2553-2561
- Publication
- Jan 6, 2009
A Conserved Protonation-Dependent Switch Controls Drug Binding in the Abl Kinase
Shan, et al. Proc. Natl. Acad. Sci. USA, 2009, 106, 139-144
- Publication
- Jan 1, 2009
Effect of methyl substitution in a ligand on the selectivity and binding affinity for a nucleobase: A case study with isoxanthopterin and its derivatives
Rajendar, et al. Bioorg. Med. Chem., 2009, 17, 351-359
- Publication
- Dec 5, 2008
Stereoselective Deuterium Labeling of proR’-protons in the NMR Structure Determination of a Helix-Turn-Helix Turn Peptidomimetic
Etzkorn, et al. J. Peptide Res., 2000, 55, 436-446
- Publication
- Oct 30, 2008
Substitution of Aminomethyl at the Meta-Position Enhances the Inactivation of O(6)-Alkylguanine-DNA Alkyltransferase by O(6)-Benzylguanine
Pauly, et al. J. Med. Chem., 2008, 51, 7144-7153
- Publication
- Oct 10, 2008
3-D QSAR and molecular docking studies on aryl benzofuran-2-yl ketoxime derivatives as candida albicans N-myristoyl transferase inhibitors
Telvekar, et al. QSAR and Combinatorial Science, 2008, 27, 1193-1203
- Publication
- Oct 9, 2008
Driving forces for ligand migration in the leucine transporter
Jorgensen, et al. Chem. Biol. Drug Des, 2008, 72, 265-272
- Publication
- Sep 2, 2008
Improving database enrichment through ensemble docking
Rao, et al. J. Comput. Aided. Mol. Des., 2008, 22, 621-627
- Publication
- Sep 1, 2008
Novel Binding Mode of the Acidic CYP2D6 Substrates Pactimibe and Its Metabolite R-125528
Kotsuma, et al. Drug Metab. Dispos., 2008, 36, 1938-1943
- Publication
- Aug 15, 2008
Towards better refinement of comparative models: predicting loops in inexact environments
Sellers, et al. Proteins, 2008, 72, 959-971
- Publication
- Aug 7, 2008
(-)-Epigallocatechin gallate regulates CD3-mediated T-cell receptor signaling in leukemia through the inhibition of ZAP-70 kinase
Shim, et al. J. Biol. Chem., 2008, 283, 28370-28379
- Publication
- Aug 1, 2008
DARS (Decoys As the Reference State) Potentials for Protein-Protein Docking
Chuang, et al. Biophys. J., 2008, 95, 4217-4227
Webinars
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Life Science
- 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
- Apr 8, 2025
Accelerating pharmaceutical formulations using machine learning approaches
In this webinar, we will demonstrate how Schrödinger’s integrated ML- and physics-based approaches are transforming pharmaceutical formulation design.
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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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Introduction to MD Simulations with Desmond
Prepare, run, and perform simple analysis on an all-atom MD simulation with Desmond.
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Life Science
Getting Going with Maestro BioLuminate
A free video series introducing the basics of using Maestro Bioluminate.
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Life Science
Video
Life Science
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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- Feb 28, 2025
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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- Feb 20, 2025
Predicting Resistance to Small Molecule Kinase Inhibitors
Nagarajan, et al. Journal of Chemical Information and Modeling, 2025, Preprint
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Life Science
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White Papers
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Life Science
- 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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Life Science
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Life Science
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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.
Blog
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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Level up your skill set with hands-on, online molecular modeling courses. These self-paced courses cover a range of scientific topics and include access to Schrödinger software and support.
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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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