- Publication
- May 28, 2004
Mixed Quantum Mechanical/ Molecular Mechanical (QM/MM) Study of the Deacylation Reaction in a Penicillin Binding Protein (PBP) Versus in a Class C ‘-Lactamase
Gherman, et al. J. Am. Chem. Soc., 2004, 126, 7652-7664
- Publication
- May 5, 2004
First-Shell Solvation of Ion Pairs: Correction of Systematic Errors in Implicit Solvent Models
Yu, et al. J. Phys. Chem. B., 2004, 108, 6643-6654
- Publication
- May 1, 2004
A Hierarchical Approach to All-Atom Protein Loop Prediction
Jacobson, et al. Proteins: Structure, Function and Bioinformatics, 2004, 55, 351-367
- Publication
- Apr 28, 2004
Finding More Needles in the Haystack: A Simple and Efficient Method for Improving High-Throughput Docking Results
Klon, et al. J. Med. Chem., 2004, 47, 2743-2749
- Publication
- Apr 1, 2004
Virtual screening: Gliding to success
Kirkpatrick, et al. Nature Reviews Drug Discovery, 2004, 3, 299
- Publication
- Mar 19, 2004
Accurate Calculations of Ligand Binding Free Energies: Chiral Separation with Enantioselective Receptors
Hayes, et al. J. Phys. Chem. A, 2004, 108, 3572-3580
- Publication
- Mar 12, 2004
Computational Modeling of the Catalytic Reaction in Triosephosphate Isomerase
Guallar, et al. J. Mol. Biol., 2004, 337, 227-239
- Publication
- Feb 27, 2004
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 2. Enrichment Factors in Database Screening
Halgren, et al. J. Med. Chem., 2004, 47, 1750-1759
- Publication
- Feb 27, 2004
Glide: A New Approach for Rapid, Accurate Docking and Scoring. 1. Method and Assessment of Docking Accuracy
Friesner, et al. J. Med. Chem., 2004, 47, 1739-1749
- Publication
- Feb 18, 2004
Validation of Molecular Docking Calculations Involving FGF-1 and FGF-2
Bytheway, et al. J. Med. Chem., 2004, 47, 1683-1693
- Publication
- Feb 13, 2004
Dioxygen Activation in Methane Monooxygenase: A Theoretical Study
Gherman, et al. J. Am. Chem. Soc., 2004, 126, 2978-2990
- Publication
- Feb 9, 2004
QSAR Studies of PC-3 Cell Line Inhibition Activity of TSA and SAHA-like Hydroxamic Acids
Wang, et al. Bioorg. Med. Chem. Lett., 2004, 14, 707-711
Events
Webinar
Materials Science
- Oct 27, 2026
AI/ML and physics-driven materials innovation in electronic packaging
In this webinar, we will cover state-of-the-art computational workflows for predicting key properties of polymer packaging materials, an essential aspect of the “predict-first” approach.
Webinar
Life Science
- Nov 4, 2026
Steering high-throughput de novo design toward synthesis-ready leads with an agentic co-scientist
In this webinar, we explore how Schrödinger’s platform brings AutoDesigner, FEP+, and RetroSynth together inside Bunsen, our agentic co-scientist.
Webinar
Life Science
- Nov 5, 2026
Schrödinger デジタル創薬セミナー~計算化学がもたらす創薬プロセスの変貌~第25回
Schrödingerの計算化学プラットフォームによるタンパク質設計技術の紹介と、課題対応・開発加速への活用法を詳しく解説します。
Webinars
Webinar
Life Science
- Nov 4, 2026
Steering high-throughput de novo design toward synthesis-ready leads with an agentic co-scientist
In this webinar, we explore how Schrödinger’s platform brings AutoDesigner, FEP+, and RetroSynth together inside Bunsen, our agentic co-scientist.
Webinar
Life Science
- Nov 5, 2026
Schrödinger デジタル創薬セミナー~計算化学がもたらす創薬プロセスの変貌~第25回
Schrödingerの計算化学プラットフォームによるタンパク質設計技術の紹介と、課題対応・開発加速への活用法を詳しく解説します。
Webinar
Life Science
- Oct 22, 2026
Advanced chemical space exploration for the discovery of mutant-selective EGFR inhibitors
In this webinar, Schrödinger’s medicinal and computational chemists will show how they tackled the EGFR triple-mutant problem by coupling industry-leading free energy perturbation technology (FEP+) with de novo design workflows to effectively explore novel chemical space and identify reversible inhibitor scaffolds.
Tutorials
- Tutorial
Structure-Based Virtual Screening using Glide
Prepare receptor grids for docking, dock molecules and examine the docked poses.
- Tutorial
Ligand Binding Pose Generation for FEP+
Generate starting poses for FEP simulations for a series of BACE1 inhibitors using core constrained docking.
- Tutorial
Homology Modeling of Protein-Ligand Binding Sites with IFD-MD
Create a homology model of TYK2 from JAK3 and including a bound ligand. Compare this model with the crystal structure for TYK2 bound to 4GIH.
Training Videos
Video
Life Science
Getting Going with Maestro BioLuminate
A free video series introducing the basics of using Maestro Bioluminate.
Video
Life Science
- Tutorial
- Video
The LiveDesign Assistant
Learn how to build and adjust coloring rules, create Freeform and Formula columns, and plot data using the LiveDesign Assistant.
Publications
- Publication
- May 8, 2026
Discovery of 2H-Pyrrolo[3,4-c]pyridin-3-one Derivatives as Type-III c-MET Inhibitors Enabled by Free-Energy Perturbation CalculationsCl
Therrien, et al. ACS Medicinal Chemistry Letters, 2026
- Publication
- Apr 8, 2026
Structure-Based Discovery of Imidazo[4,5-c]pyridine SARM1 Modulators Showing Paradoxical Activation
Albanese, et al. Journal of Medicinal Chemistry, 2026, 69(8), 9521–9536
- Publication
- Mar 21, 2026
Structure-Based Calculation of Excipient Effects on the Viscosity of Concentrated Antibody Solutions
Shelley, et al. mAbs, 2026, 18(1)
Case Studies
Case Study
Life Science
Materials Science
Case Study
Life Science
Case Study
Life Science
White Papers
White Paper
Life Science
- Jan 29, 2026
FEP+ Pose Builder — maximizing utility and productivity in FEP simulations
FEP+ Pose Builder is a methodological advancement introduced as an integrated feature to drastically enhance accessibility, user-friendliness, and productivity within the FEP+ pipeline.
White Paper
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.
White Paper
Life Science
Quick Reference Sheets
- Quick Reference Sheet
Force Field Builder
A one-page guide to calculate missing torsion parameters for ligands using the Force Field Builder panel.
- Quick Reference Sheet
Ligand Interaction Diagram
A one-page guide to using the Ligand Interaction Diagram for examining ligand-receptor interactions.
- Quick Reference Sheet
GlideMap
A one-page guide to using the GlideMap GUI for ligand placement guided by experimental density.
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.
Training & Resources
Online certification courses
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.
Free learning resources
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.
Other Resources