- Publication
- May 10, 2010
Hydration site thermodynamics explain SARs for Triazolylpurines Analogues Binding to the A2A Receptor
Higgs, et al. ACS Med. Chem. Lett., 2010, 1, 160-164
- Publication
- May 7, 2010
Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments
Sastry, et al. J. Chem. Inf. Model., 2010, 50, 771-784
- Publication
- Apr 27, 2010
Drug-like Bioactive Structures and Conformational Coverage with the LigPrep/ConfGen Suite: Comparison to Programs MOE and Catalyst
Chen, et al. J.Chem. Inf. Model., 2010, 50, 822-839
- Publication
- Apr 26, 2010
Ensemble Docking into Multiple Crystallographically Derived Protein Structures: An Evaluation Based on the Statistical Analysis of Enrichments
Craig, et al. J. Chem. Inf. Model., 2010, 50, 511-524
- Publication
- Apr 22, 2010
Theoretical Study on the Redox Cycle of Bovine Glutathione Peroxidase GPx1: pKa Calculations, Docking, and Molecular Dynamics Simulations
Ali, et al. J. Chem. Theory Comput., 2010, 6, 1670-1681
- Publication
- Apr 15, 2010
Amide-based inhibitors of p38′ MAP kinase. Part 1: Discovery of novel N-pyridyl amide lead molecules
Luedtke, et al. Bioorg. Med. Chem. Lett., 2010, 20, 2556-2559
- Publication
- Apr 7, 2010
ConfGen: A Conformational Search Method for Efficient Generation of Bioactive Conformers
Watts, et al. J.Chem. Inf. Model., 2010, 50, 534-546
- Publication
- Apr 6, 2010
Understanding kinase selectivity through energetic analysis of binding site waters
Robinson, et al. Chem. Med. Chem., 2010, 5, 618- 627
- Publication
- Mar 31, 2010
Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution
Greenwood, et al. J. Comput. Aided Mol. Des., 2010, 24, 591-604
- Publication
- Mar 30, 2010
Probing Binding Modes of Small Molecule Inhibitors to the Polo-Box Domain of Human Polo-like Kinase 1
Liao, et al. ACS Med. Chem. Lett., 2010, 1, 110-114
- Publication
- Mar 17, 2010
Addressing limitations with the MM-GB/SA scoring procedure using the WaterMap method and free energy perturbation calculations
Guimar’es, et al. J. Chem. Inf. Model., 2010, 50, 547-559
- Publication
- Mar 1, 2010
Homology Modeling and Docking Evaluation of Aminergic G Protein-Coupled Receptors
McRobb, et al. J. Chem. Inf. Model., 2010, 50, 626-637
Events
Webinar
Life Science
- Jun 16, 2026
Expanding RetroSynth: Dynamic AI-driven synthesis planning proven to move your designs from bench to synthesis
In this webinar, we revisit RetroSynth, Schrödinger’s AI-powered solution for intelligent synthesis planning.
Event
Materials Science
- Jun 16th-18th, 2026
CPHI & PMEC China 2026
Schrödinger is excited to be participating in the CPHI & PMEC China conference taking place on June 16th – 18th in Shanghai, China.
Event
Life Science
- Jun 16, 2026
Schrödinger Medicinal Chemistry Symposium 2026
Join us for the inaugural Schrödinger Medicinal Chemistry Symposium (SMCS), an event specifically curated for the med chem community.
Webinars
Webinar
Life Science
- Jun 16, 2026
Expanding RetroSynth: Dynamic AI-driven synthesis planning proven to move your designs from bench to synthesis
In this webinar, we revisit RetroSynth, Schrödinger’s AI-powered solution for intelligent synthesis planning.
Webinar
Life Science
- Jun 24th – Jul 2nd, 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.
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