- Publication
- May 11, 2023
Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations
Wei Chen, et al. Journal of Chemical Information and Modeling, 2023
- Publication
- Apr 28, 2023
Discovery of an Oral, Beyond-Rule-of-Five Mcl-1 Protein–Protein Interaction Modulator with the Potential of Treating Hematological Malignancies
Romanov-Michailidis, et al. Journal of Medicinal Chemistry, 2023, 66(9), 6122-6148
- Publication
- Apr 26, 2023
Rational design of a highly immunogenic prefusion-stabilized F glycoprotein antigen for a respiratory syncytial virus vaccine
Che, et al. Sci Transl Med, 2023, 15(693)
- Publication
- Apr 15, 2023
Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation
Shan Sun, et al. Journal of Chemical Information and Modeling, 2023
- Publication
- Apr 10, 2023
On Ternary Complex Stability in Protein Degradation: In Silico Molecular Glue Binding Affinity Calculations
Weiss, et al. Journal of Chemical Information and Modeling, 2023, 63(8), 2382-2392
- Publication
- Apr 6, 2023
Epik: pKa and Protonation State Prediction through Machine Learning
Ryne C. Johnston, et al. Journal of Chemical Theory and Computation, 2023
- Publication
- Mar 10, 2023
Benchmark and Refinement of AlphaFold2 Structures for Hit Discovery
Yuqi Zhang, et al. Journal of Chemical Information and Modeling, 2023, 63(6), 1656-1667
- Publication
- Jan 11, 2023
Structure-Activity Relationship Studies of Antimalarial Plasmodium Proteasome Inhibitors-Part II
Hao Zhang, et al. Journal of Medicinal Chemistry, 2023, 66(2), 1484-1508
- Publication
- Dec 29, 2022
A novel method for in silico assessment of Methionine oxidation risk in monoclonal antibodies: Improvement over the 2-shell model
Davide Tavella, et al. PLoS ONE, 2022, 17(12)
- Publication
- Dec 27, 2022
Target-template relationships in protein structure prediction and their effect on the accuracy of thermostability calculations
Muyun Lihan, et al. Protein Science, 2023, 32(2)
- Publication
- Dec 5, 2022
Pathfinder-Driven Chemical Space Exploration and Multiparameter Optimization in Tandem with Glide/IFD and QSAR-Based Active Learning Approach to Prioritize Design Ideas for FEP+ Calculations of SARS-CoV-2 PLpro Inhibitors
Gumede NJ., Molecules, 2022, 27, 8569
- Publication
- Nov 16, 2022
Reliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation Calculations
Dilek Coskun, et al. Journal of Chemical Theory and Computation, 2022, 18(12), 7193-7204
Events
Webinar
Life Science
- Feb 18, 2026
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22回
Predictive toxicology solutions: Actionable, structure-based insights to dial-out tox liabilities early
Webinar
Life Science
- Feb 19, 2026
Introducing RetroSynth: Breaking the synthesis bottleneck with AI and physics-based modeling
Join us for the introduction of RetroSynth, Schrödinger’s AI-driven synthesis planning platform. RetroSynth is engineered to accelerate and scale conventional retrosynthesis by harnessing advanced deep learning algorithms.
Event
Materials Science
- Feb 25th-26th, 2026
InventU Sustainable Future Congress 2026
Schrödinger is excited to be participating in the InventU Sustainable Future Congress conference taking place on February 25th – 26th in Amsterdam, Netherlands.
Webinars
Webinar
Life Science
- Feb 18, 2026
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22回
Predictive toxicology solutions: Actionable, structure-based insights to dial-out tox liabilities early
Webinar
Life Science
- Feb 19, 2026
Introducing RetroSynth: Breaking the synthesis bottleneck with AI and physics-based modeling
Join us for the introduction of RetroSynth, Schrödinger’s AI-driven synthesis planning platform. RetroSynth is engineered to accelerate and scale conventional retrosynthesis by harnessing advanced deep learning algorithms.
Webinar
Life Science
- Feb 26, 2026
Building a biotech: Enabling a successful digital drug discovery program with a connected platform
Join us to see how this powerful solution can accelerate your DMTA cycles and enable your teams – this isn’t about complex simulations, it’s about giving your team the tools they need to make better decisions, faster.
Documentation
- Documentation
Learning Path: Oligonucleotide Modeling
A structured overview of tools and workflows for nucleic acids in drug discovery.
- Documentation
WaterMap
Efficiently converged MD simulations are run with explicit water molecules, and resultant trajectories are analyzed to cluster hydration sites.
- Documentation
SiteMap
Identify binding sites, including allosteric binding sites and protein-protein interfaces, and evaluate their druggability.
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
- Video
Introducing Ligand Designer
An overview of the LigandDesigner workflow, Editing in 2D and 3D, using display options and overlays, and accessing the Admin Panel.
Publications
- Publication
- Oct 13, 2025
Accelerated in silico discovery of SGR-1505: A potent MALT1 allosteric inhibitor for the treatment of mature B-cell malignancies
Nie Z, et al. J. Med. Chem., 2025
- Publication
- Oct 12, 2025
Discovery of highly potent noncovalent inhibitors of SARS-CoV-2 main protease through computer-aided drug design
Okabe A, et al. J Med Chem, 2025
- Publication
- Sep 17, 2025
Accurate hydration free energy calculations for diverse organic molecules with a machine learning force field
Xie, et al. ChemRxiv, 2025, 1, Preprint
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