- Publication
- Apr 1, 2024
Exploiting high-energy hydration sites for the discovery of potent peptide aldehyde inhibitors of the SARS-CoV-2 main protease with cellular antiviral activity
Carney, et al. Bioorganic & Medicinal Chemistry, 2024
- Publication
- Mar 12, 2024
Lead optimization of small molecule ENL YEATS inhibitors to enable in vivo studies: Discovery of TDI-11055
Michino M, et al. ACS Med. Chem. Lett., 2024, 15, 4, 524–532
- Publication
- Feb 21, 2024
Structure-guided engineering of immunotherapies targeting TRBC1 and TRBC2 in T cell malignancies
Ferrari, et al. Nat Commun, 2024, 15, 1583
- Publication
- Feb 20, 2024
Linking ATP and allosteric sites to achieve superadditive binding with bivalent EGFR kinase inhibitors
Wittlinger, et al. Communications Chemistry, 2024, 7, 38
- Publication
- Feb 19, 2024
Structure–activity relationship of a pyrrole based series of PfPKG inhibitors as anti-malarials
Gilleran JA, et al. Journal of Medicinal Chemistry, 2024, 67(5), 3467–3503
- Publication
- Feb 1, 2024
Enabling Structure-Based Drug Discovery Utilizing Predicted Models
Miller, et al. Cell, 2024, 187(3), 521-525
- Publication
- Jan 19, 2024
Enumerable libraries and accessible chemical space in drug discovery
Knehans T, et al. Computational Drug Discovery: Methods and Applications, 2024, Chapter 14
- Publication
- Dec 15, 2023
Using AlphaFold and Experimental Structures for the Prediction of the Structure and Binding Affinities of GPCR Complexes via Induced Fit Docking and Free Energy Perturbation
Dilek Coskun, et al. J. Chem. Theory Comput., 2023
- Publication
- Dec 5, 2023
Basic Residues at Position 11 of α-Conotoxin LvIA Influence Subtype Selectivity between α3β2 and α3β4 Nicotinic Receptors via an Electrostatic Mechanism
Haufe, et al. ACS Chem. Neurosci, 2023
- Publication
- Dec 1, 2023
Predictive modeling of concentration-dependent viscosity behavior of monoclonal antibody solutions using artificial neural networks
Schmitt, et al. MAbs, 2023, 15(1), 2169440
- Publication
- Nov 28, 2023
Free Energy Perturbation Approach for Accurate Crystalline Aqueous Solubility Predictions
Hong, et al. J. Med. Chem., 2023
- Publication
- Nov 17, 2023
Geometric Deep Learning for Structure-Based Ligand Design
Powers, et al. ACS Central Science, 2023
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