- Documentation
MacroModel
A force field-based molecular modeling tool, with a range of advanced features and methods for examining molecular conformations, molecular motion, and intermolecular interactions.
- Tutorial
Conformational Analysis for Small Molecules Using MacroModel and ConfGen
Investigate torsional profiles for related small molecules and how conformation affects intra- and intermolecular interactions.
- Publication
- Nov 4, 2020
Toward in vivo-relevant hERG safety assessment and mitigation strategies based on relationships between non-equilibrium blocker binding, three-dimensional channel-blocker interactions, dynamic occupancy, dynamic exposure, and cellular arrhythmia
Wan, et al. BioRxiv, 2020, Preprint, XXX-XXX- Publication
- May 9, 2017
A Comparison of Quantum and Molecular Mechanical Methods to Estimate Strain Energy in Drug-like Fragments
Sellers, et al. J. Chem. Inf. Model., 2017, 57 (6), 1265-1275- Publication
- Feb 25, 2017
Investigating Protein-Peptide Interactions Using the Schr’dinger Computational Suite
Bhachoo, et al. Methods Mol Biol., 2017, 1561, 235-254- Publication
- Mar 14, 2016
Towards Understanding the Unbound State of Drug Compounds: Implications for the Intramolecular Reorganization Energy Upon Binding
Foloppe, et al. Bioorg. Med. Chem., 2016, (16), 30172-9- Publication
- Sep 18, 2014
Macrocycle Conformational Sampling with MacroModel
Watts, et al. J. Chem. Inf. Model., 2014, 54(10), 2680-2696- Publication
- Jul 1, 2013
3D-QSAR using pharmacophore-based alignment and virtual screening for discovery of novel MCF-7 cell line inhibitors
Brogi, et al. Eur. J. Med. Chem., 2013, 67, 344-351- Publication
- Jun 26, 2013
Improved docking of polypeptides with Glide
Tubert-Brohman, et al. J. Chem. Inf. Model., 2013, 53(7), 1689-1699- Publication
- Jul 15, 2010
1H-1,2,3-Triazol-1-yl thiodigalactoside derivatives as high affinity galectin-3 inhibitors
Salameh, et al. Bioorg. Med. Chem. Lett., 2010, 18, 5367-5378- 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
- Feb 1, 2010
Thyrotropin-releasing hormone and its receptors–a hypothesis for binding and receptor activation
Engel, et al. Pharmacol. Ther., 2007, 113, 410-419Case Studies
Case Study
Life Science
Materials Science
Case Study
Life Science
Case Study
Life Science
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.
Events
Event
Life Science
- Sep 14th-19th, 2025
EUROPIN Summer School on Drug Design 2025
Schrödinger is excited to be participating in the EUROPIN Summer School on Drug Design 2025 conference taking place on September 14th – 19th in Vienna, Austria.
Webinar
Materials Science
- Sep 18, 2025
Accelerating Product Development: The Industrial Shift to AI/ML-Driven Formulation
In this discussion, we explore the rapidly evolving role of modeling and machine learning in formulation design; from a supplementary tool to a driving force of innovation.
Webinar
Materials Science
- Sep 18, 2025
Advancing machine learning force fields for materials science applications 最新機能 MPNICEのご紹介
シュレーディンガーが開発した最先端のMLFFアーキテクチャ「MPNICE（Message Passing Network with Iterative Charge Equilibration）」をご紹介します。
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
- Aug 27, 2025
Knowledge and structure-based drug design of 15-PGDH inhibitors
Dodda LS, et al. J. Med. Chem., 2025- 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 8, 2025
Enabling in-silico Hit Discovery Workflows Targeting RNA with Small Molecules
Chopra, et al. J Chem Inf Model, 2025, 1, 40626899Quick 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.
Tutorials
- Tutorial
Structure-Based Virtual Screening using Glide
Prepare receptor grids for docking, dock molecules and examine the docked poses.
- Tutorial
Ligand Binding Pose Prediction for FEP+ using Core-Constrained Docking
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.
Webinars
Webinar
Life Science
- Sep 23, 2025
Building stable and accurate FEP models for agonist affinity for GPCRs
In this webinar, Ferran Planas will discuss how the team at Lundbeck routinely uses FEP to predict binding affinities for GPCR agonists.
Webinar
Life Science
- Sep 24, 2025
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19回
Computational strategies for discovering and optimizing RNA- and DNA-targeting molecules
Webinar
Life Science
- Sep 25, 2025
Designing better biologics: A blueprint for leveraging in silico methods in biologics R&D
In this exclusive webinar, our experts will provide a technical overview of our unique, physics-based approach to protein engineering and customizable in silico workflow, and discuss several relevant examples.
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
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