- Publication
- Sep 12, 2025
Towards better structural models from cryo-electron microscopy data with physics-based methods
Selcuk HB, et al. FEBS Lett, 2025
- Publication
- Aug 27, 2025
Knowledge and structure-based drug design of 15-PGDH inhibitors
Dodda LS, et al. J. Med. Chem., 2025, 68(17), 18436–18462
- Publication
- Aug 26, 2025
Harnessing free energy calculations to achieve kinome-wide selectivity in drug discovery campaigns: Wee1 case study
Knight J, et al. Nature Communications, 2025, 16, 7962
- Publication
- Aug 19, 2025
Redefining druggable targets with artificial intelligence
Akinsanya, et al. Nature Biotechnology, 2025, 43, 1416-1418
- Publication
- Aug 8, 2025
Optimizing drug design by merging generative AI with a physics-based active learning framework
Filella-Merce I, et al. Commun Chem, 2025, 8 , 238
- Publication
- Jul 23, 2025
NNMT inhibition in cancer-associated fibroblasts restores antitumour immunity
Heide, et al. Nature, 2025, 645, 1051-1059
- Publication
- Jul 15, 2025
STX-721, a Covalent EGFR/HER2 Exon 20 Inhibitor, Utilizes Exon 20–Mutant Dynamic Protein States and Achieves Unique Mutant Selectivity Across Human Cancer Models
Pagliarini, et al. Translational Cancer Mechanisms and Therapy, 2025, 31(14)
- Publication
- Jul 11, 2025
ToxBench: A Binding Affinity Prediction Benchmark with AB-FEP-Calculated Labels for Human Estrogen Receptor Alpha
Liu, et al. Arxiv, 2025, Preprint
- Publication
- Jul 8, 2025
Enabling in-silico Hit Discovery Workflows Targeting RNA with Small Molecules
Chopra, et al. J Chem Inf Model, 2025, 65(14), 7393–7398
- Publication
- Jul 3, 2025
AI meets physics in computational structure-based drug discovery for GPCRs
Michino, et al. npj Drug Discovery, 2025, 2(16)
- Publication
- May 20, 2025
Computational Hit Finding: An Industry Perspective
Gkeka, et al. Journal of Medicinal Chemistry, 2025, 68(11), 10507-10519
- Publication
- Apr 17, 2025
Active Learning FEP: Impact on Performance of AL Protocol and Chemical Diversity
Lonsdale, et al. Journal of Chemical Theory and Computation, 2025
Events
Event
Materials Science
- Jul 1, 2026
ALD 2026
Schrödinger is excited to be participating in the AVS 26th International Conference on Atomic Layer Deposition conference taking place on June 28th – July 1st in Tampa, Florida.
Event
Life Science
- Jul 1, 2026
14th Antibody Industrial Symposium 2026
Schrödinger is excited to be participating in the 14th Antibody Industrial Symposium conference taking place on June 30th – July 1st in Montpellier, France.
Event
Life Science
- Jul 1st-3rd, 2026
RICT 2026
Schrödinger is excited to be participating in the RICT 2026 – 60th edition of the International Conference on Medicinal Chemistry taking place on July 1st – 3rd in Paris, France.
Webinars
Webinar
Life Science
- Jul 2, 2026
Modeling Services: A high-velocity entry point to the Schrödinger platform
Join us to learn how Schrödinger’s Modeling Services offer a fast-track gateway to the transformative power of our platform for your program.
Webinar
Life Science
- May 27, 2026
Biologics modeling for wet lab scientists: Detecting and deprioritizing dead ends before they reach the bench recording
Join us to learn how to detect and deprioritize high-risk candidates, effectively discarding developability dead-ends before they ever reach the bench.
Webinar
Life Science
- Apr 30, 2026
Educator’s Week 2026
Join us for a series of live webinar presentations from leading educators at top academic institutions, as well as talks by Schrödinger scientists.
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
- 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