- Publication
- Jul 12, 2002
On the Role of Crystal Packing Forces in Determining Protein Sidechain Conformations
Jacobson, et al. J. Mol. Biol., 2002, 320, 597-608- Publication
- Jun 26, 2002
Toward Computing Relative Configurations: 16-epi-Latrunculin B, a New Stereoisomer of the Actin Polymerization Inhibitor Latrunculin B
Hoye, et al. J. Am. Chem. Soc., 2002, 124, 7405-7410- Publication
- Jun 1, 2002
Complete Protein Structure Determination Using Backbone Residual Dipolar Couplings and Sidechain Rotamer Predication
Andrec, et al. J. of Structural and Functional Genomics, 2002, 2, 103-111- Publication
- Mar 31, 2002
Prediction of Drug Solubility from Structure
Jorgensen, et al. Adv. Drug Deliv. Rev., 2002, 54, 355-366- Publication
- Jan 30, 2002
Application of the Frozen Atom Approximation to the GB/SA Continuum Model for Solvation Free Energy
Guvench, et al. J. Comput. Chem., 2002, 23, 214-221- Publication
- Jan 25, 2002
Accurate Prediction of Acidity Constants in Aqueous Solution via Density Functional Theory and Self-Consistent Reaction Field Methods
Klicic, et al. J. Phys. Chem. A, 2002, 106, 1327-1335- Publication
- Dec 19, 2001
Fully Flexible Low-Mode Docking: Application to Induced Fit in HIV Integrase
Keseru, et al. J. Am. Chem. Soc., 2001, 123, 12708-12709- Publication
- Dec 1, 2001
Reproducing the Conformations of Protein-bound Ligands: A Critical Evaluation of Several Popular Conformational Searching Tools
Bostrom, et al. J. Comput.-Aided Mol. Des., 2001, 15, 1137-1152- Publication
- Nov 22, 2001
Novel Agouti-Related-Protein-Based Melanocortin-1 Receptor Antagonist
Thirumoorthy, et al. J. Med. Chem., 2001, 44, 4114-4124- Publication
- Sep 21, 2001
New Linear Interaction Method for Binding Affinity Calculations Using a Continuum Solvent Model
Zhou, et al. J. Phys. Chem. B, 2001, 105, 10388-10397- Publication
- May 1, 2001
A Comparison of Methods for Pharmacophore Generation with the Catalyst Software and their Use for 3D-QSAR: Application to a Set of 4-aminopyridine Thrombin Inhibitors
Greenidge, et al. Mini Rev. Med. Chem., 2001, 1, 79-87- Publication
- Mar 28, 2001
Activation of the C-H bond of Methane by Intermediate Q of Methane Monoozygenase: A Theoretical Study
Gherman, et al. J. Am. Chem. Soc., 2001, 123, 3836-3837Case Studies
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Getting Going with Maestro BioLuminate
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- Publication
- 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- Publication
- Feb 20, 2025
Predicting Resistance to Small Molecule Kinase Inhibitors
Nagarajan, et al. Journal of Chemical Information and Modeling, 2025, PreprintQuick Reference Sheets
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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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- 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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- 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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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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