- Tutorial
Using IFD-MD on a Membrane-bound protein
Set up a membrane-bound protein for IFD-MD and visualize the results.
- Tutorial
Training and Evaluating ADMET Models with DeepAutoQSAR
Build and test two models for predicting aqueous solubility using a large dataset.
- Tutorial
Heteromultimer Homology Modeling with the Multiple Sequence Viewer/Editor
Build a heteromultimer homology model of human hemoglobin from a bar-head goose hemoglobin structure.
- Tutorial
Membrane-Bound FEP+ with A2A
Prepare, run, and analyze a free energy perturbation (FEP) simulation with a membrane-bound protein for a series of A2A inhibitors using FEP+.
- Tutorial
pKa Predictions with Jaguar pKa
Predict the pKa of organic molecules with more than one acidic functional group.
- Tutorial
Defining QM and MM regions in QSite
Define regions to treat with QM and with MM for a QSite calculation.
- Tutorial
Evaluating Large Ligand Libraries with Active Learning Glide
Set up a virtual screen to analyze a 1M ligand library from using Active Learning Glide.
- Tutorial
Glide WS Evaluation of HSP90 Ligands
Build and use Glide WS models to evaluate Hsp90 ligands.
- Tutorial
Cross-Docking with IFD-MD
Use IFD-MD to generate a predicted binding pose of a known active compound using a holo structure solved with a different ligand as a starting point.
- Tutorial
Rigid and Relaxed Coordinate Scans
Explore potential energy surfaces using rigid and relaxed coordinate scans.
- Tutorial
Computing Atomic Charges
Calculate atomic partial charges and compare different methods for determining charges.
Events
Event
Materials Science
- Jan 28th-30th, 2026
【1月28日(水)～30日(金)】nano tech 2026 出展
展示ブースでは、セミナー開催のほか、先進の技術について専門技術者が解説し、お客様からのご質問にお答えします。 小間番号：3W-H07 出展ゾーン：【材料・素材】マテリアルゾーン
Webinar
Life Science
- Jan 29, 2026
From silos to synthesis: Fostering collaborative AI through platform integration with LiveDesign ML
Successfully leveraging AI investments demands a platform that delivers unparalleled predictive accuracy and seamless operationalization.
Event
Materials Science
- Feb 3rd-4th, 2026
3rd Industrial Polymers & CPG Summit 2026
We are pleased to invite you to the 3rd Industrial Polymers & CPG Summit. Mark your calendars for February 3-4, 2026, in the picturesque city of Heidelberg.
Webinars
Webinar
Life Science
- Jan 29, 2026
From silos to synthesis: Fostering collaborative AI through platform integration with LiveDesign ML
Successfully leveraging AI investments demands a platform that delivers unparalleled predictive accuracy and seamless operationalization.
Webinar
Life Science
- Feb 11, 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 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
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
Antibody Visualization and Modeling in BioLuminate
Visualize, build, and evaluate antibody models, analyze an antibody for various characteristics, dock an antigen to an antibody.
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
- 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
White Paper
Life Science
Quick Reference Sheets
- Quick Reference Sheet
GlideMap
A one-page guide to using the GlideMap GUI for ligand placement guided by experimental density.
- Quick Reference Sheet
Synthesis Queue LiveReport
Use Freeform columns to track the status of compounds in a synthesis queue.
- Quick Reference Sheet
Modeling Queue LiveReport
Learn how to use Freeform columns and an Auto-Update Search to create compound progression workflows.
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