- 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.
- Documentation
Macro-pKa
An automated solution for predicting macroscopic pKa values and pH-dependent tautomeric populations of ligands that combines physics-based DFT calculations with empirical corrections.
- Documentation
LiveDesign ML
A LiveDesign plug-in that provides a highly-automated system for deploying supervised learning modeling pipelines within LiveDesign.
- Documentation
LigPrep
Rapidly prepare high-quality small molecule ligand structures for structure-based virtual screening and other computational workflows.
- Documentation
Ligand Designer
Interactively design a ligand in the context of a protein or DNA/RNA receptor to optimize its binding and properties.
- Documentation
KNIME Extensions
Schrödinger KNIME extensions of more than 160 nodes and provides access to a wealth of ligand- and structure-based tools from the Schrödinger Suite.
- Documentation
Jaguar Spectroscopy
Calculate VCD, ECD, or NMR spectra for a set of structures, with optional MM conformational search and QM refinement.
- Documentation
Force Field Builder
Customize torsions not explicitly included in the OPLS4 or OPLS5 force field by fitting to quantum-mechanical calculations for a set of molecules.
- Documentation
FEP+
Computational prediction of protein-ligand binding using physics-based free energy perturbation technology at an accuracy matching experimental methods.
Case Studies
Case Study
Life Science
Materials Science
Case Study
Life Science
Case Study
Life Science
Documentation
- 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.
- Documentation
Shape Screening
A ligand-based workflow for efficiently screening ultra-large purchasable or synthesizable compound libraries.
Events
Webinar
Life Science
- Jul 30, 2025
In silico cryptic binding site detection and prioritization
In this webinar, we will introduce a novel computational workflow that integrates mixed solvent molecular dynamics (MxMD) with SiteMap to reveal and identify cryptic binding sites.
Webinar
Materials Science
- Aug 6, 2025
Advancing machine learning force fields for materials science applications
In this webinar, we will introduce Schrödinger’s state-of-the-art MLFF architecture, called Message Passing Network with Iterative Charge Equilibration (MPNICE), which incorporates explicit electrostatics for accurate charge representations.
Event
Materials Science
- Aug 7th-9th, 2025
Display Innovation China 2025
Schrödinger is excited to be participating in the Display Innovation China (DIC) conference taking place on August 7th – 9th in Shanghai, China.
Learning Paths
- Learning Path
Learning Path: Computational Structure Prediction
A structured overview of tools and workflows for predicting biomacromolecular structures in whole or in part.
- Learning Path
Learning Path: Virtual Screening
A structured overview of how to construct a virtual screening pipeline.
- Learning Path
Learning Path: Computational Target Analysis
A structured overview of tools and workflows for analyzing and understanding the behavior of target proteins.
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
- Jul 8, 2025
Enabling in-silico Hit Discovery Workflows Targeting RNA with Small Molecules
Chopra, et al. J Chem Inf Model, 2025, 1, 40626899- Publication
- Jun 5, 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- 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, 2025Quick Reference Sheets
- 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.
- Quick Reference Sheet
Group Meeting LiveReport
Develop a workflow to allow individuals to triage ideas for group discussion and decision making.
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
- Jul 30, 2025
In silico cryptic binding site detection and prioritization
In this webinar, we will introduce a novel computational workflow that integrates mixed solvent molecular dynamics (MxMD) with SiteMap to reveal and identify cryptic binding sites.
Webinar
Life Science
Materials Science
- Sep 2nd-16th, 2025
Innovations in Digital Chemistry: Computational Approaches for Drug & Materials Discovery
This webinar series will explore how cutting-edge computational methods are revolutionizing the design and optimization of pharmaceutical drugs, biologics , and advanced materials.
Webinar
Life Science
- Jul 16, 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18回
Enabling cryoEM structures for drug discovery with the Schrödinger Suite
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