Schrödinger Suites 2026-3 (x64)

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Schrödinger Suites is a scientific computing software suite designed for molecular design, drug discovery, materials research, and computational analysis. Its applications provide tools for building, editing, preparing, simulating, and analyzing molecular systems through graphical and command-line workflows.
The suite includes Maestro as its graphical environment and a broad collection of applications covering molecular modeling, molecular dynamics, quantum mechanics, structure analysis, virtual screening, free-energy calculations, materials science, and related research workflows. It is intended for researchers working in life sciences, chemistry, materials science, and computational molecular research.

Software Overview

Schrödinger Suites brings together computational tools for small-molecule drug discovery, biologics research, molecular simulation, quantum chemistry, materials science, and scientific data analysis. Maestro provides a unified graphical interface for preparing structures, configuring calculations, inspecting results, and working with specialized Schrödinger applications.
The suite includes products such as Desmond, Epik, Glide, Jaguar, LigPrep, MacroModel, Prime, QikProp, SiteMap, and other applications used throughout molecular modeling and computational research workflows. Its materials-science components extend the environment to areas including quantum calculations, molecular dynamics, reaction analysis, machine learning, transport calculations, and device modeling.

Key Features

• Maestro graphical environment for molecular preparation, visualization, analysis, and workflow configuration
  
• Support for nonstandard nucleotide handling and searchable 2D structure previews
  
• GPCR visualization and automatic GPCR annotation during structure preparation
  
• Comparison and management of multiple molecular surfaces
  
• Simplified Maestro-to-LiveDesign export workflows for biologics
  
• Standalone import of diffraction data and EM maps through Get PDB
  
• Rapid Binding Site Similarity calculations using molecular interaction fields
  
• Molecular dynamics workflows with Desmond and mixed lipid bilayer support
  
• Active Learning, ABFEP, FEP+, Protein FEP, and related free-energy workflows
  
• Glide docking with improved job distribution for multi-subjob calculations
  
• RetroSynth setup and analysis through Maestro and LiveDesign
  
• Macrocycle sampling and MacroDock workflows
  
• Quantum mechanics and spectroscopy tools for molecular analysis
  
• Crystal Structure Prediction for salts, solvates, and co-crystals
  
• Quantum ESPRESSO interface for selected materials-science workflows
  
• Machine-learning models and descriptors for materials and optoelectronic research
  
• Coarse-grained molecular dynamics tools and backmapping workflows
  
• Reaction discovery and reaction-network analysis tools
  

Why Choose Schrödinger Suites

Schrödinger Suites is suited to research environments that require multiple computational approaches within a common software ecosystem. The available applications cover workflows ranging from molecular structure preparation and binding-site analysis to docking, molecular dynamics, free-energy calculations, quantum mechanics, and materials modeling.
The suite also provides specialized capabilities for biologics, macrocycles, drug formulations, materials informatics, optoelectronic devices, and coarse-grained simulations. This broad coverage allows researchers to select dedicated applications according to the requirements of a particular computational study.

What's New

Maestro Graphical Interface

• Added support for mutating DNA and RNA residues to nonstandard nucleotides through a searchable panel with 2D structure previews
  
• Added a GPCR Workspace Preset for annotated G protein-coupled receptor visualization
  
• Revamped surface management with sortable side-by-side comparisons of surface properties
  
• Redesigned the Generic Entity export panel for clearer biologics workflows
  
• Streamlined Load Selection for Workspace Interactions
  
• Added standalone diffraction-data and EM-map import entries in Get PDB
  
• Added Other Modalities task tools with Degraders and Macrocycles categories
  
• Improved clipping-plane zoom behavior and added direct context-menu controls
  
• Redesigned the Preferences Directories page with improved navigation and terminology
  
• Added a Check for update option to the Help menu
  
• Improved MSV pairwise sequence alignment
  

Target Validation & Structure Enablement

• Protein Preparation can automatically annotate GPCRs during structure preparation
  
• Selenomethionines are converted to methionines by default during preparation
  
• Simplified command-line options to better match Maestro defaults
  
• Unusable options are disabled or hidden in Academic Maestro
  
• Removed the deprecated -noimpref command-line flag
  
• Added warnings when sidechain atoms cannot be rebuilt with the new rebuilding method
  
• Cofolding can automatically evaluate and correct ligand bond orders in prepared models
  
• Removed confidence-based residue trimming during Cofolding post-processing
  
• Full multiple sequence alignments used for homology models can be viewed in MSV
  

Predictive Tox Panel

• Added thirteen GPCR targets including 5HT1B, 5HT2B, 5HT2C, ACM4, ADA2A, ADRB1, ADRB2, APJ, DRD3, OX2R, DRD2, ADORA1, and CNR2
  
• Added bromodomain targets including BRD2 BD1, BRD2 BD2, BRD4 BD1, BRD4 BD2, and CBP
  
• Added nuclear receptor targets RXRa, AR, and ER Beta
  
• Panel targets are supported in both Predictive Tox and Predictive Tox SAR Panels
  

Binding Site & Structure Analysis

• Introduced Rapid Binding Site Similarity (RBSS)
  
• Compute binding-site similarities against PDB binding sites within seconds
  
• Compare structures against user-provided binding-site libraries
  
• Represent binding-site preferences using coarsened molecular interaction fields for aromatic, hydrophobic, hydrogen-bond acceptor, hydrogen-bond donor, positive-charge, and negative-charge groups
  

Desmond Molecular Dynamics

• Support Hydrogen Mass Repartitioning for simulations with speed improvements of up to approximately 66%
  
• Added seven mixed lipid bilayer models to System Builder
  

Mixed Solvent MD

• Added command-line support for specifying probe target concentration in simulations
  

Active Learning Applications

• Automatically generate group dG predictions for multi-state protomer groups after including selected ligand protonation states
  
• Allow separate lambda-window counts for charged and uncharged ligands in ABFEP and final-rescore ABFEP steps
  
• Added positional restraints for AL-ABFEP simulations
  
• Excluded common cores from enriched substructures in AL-FEP+ report files
  
• Extended final-rescore ligands in AL-ABFEP instead of restarting them when ABFEP is run on GraphDB
  

Docking

• Glide uses ZMQ job distribution by default for improved scheduling of docking jobs containing multiple subjobs
  

RetroSynth

• Added a combined Maestro RetroSynth setup and analysis panel for retrosynthesis routes generated in Maestro or LiveDesign
  

FEP+

• Added ABFEP scanning mode with half lambda windows, 2 ns simulation times, and a truncated receptor
  
• Added Interaction Energy Description fragment decomposition for analyzing compound-fragment interactions
  
• Added support for seven additional mixed lipid bilayers
  
• Added Maestro-generated write submission commands for Web Services
  
• PoseBuilder can generate covalent protein-ligand complex poses for covalent FEP+ from the command line or LiveDesign
  

Protein FEP

• Added pH-dependent affinity calculations directly from Maestro
  
• Added large-scale FEP Residue Scanning with parallel mutation batches and merged output
  

E-sol

• Added a panel for setting up, executing, and analyzing predictions when experimental Efflux ratio data is available
  

FEP+ Protocol Builder

• Added unified panels for setting up and analyzing FEP+ Protocol Builder jobs
  
• Added membrane type as a workflow parameter
  
• Added command-line prepare mode for generating protocols without submitting them
  

Quantum Mechanics and Spectroscopy

• Added a Maestro panel for predicting compound atropisomerism and analyzing rotational barriers
  
• Added automatically generated HTML reports summarizing AutoTS simulation settings and results
  
• Added 13C NMR heavy-atom corrections for C-F
  
• Added user-invoked g-xTB support through Jaguar after installation with the XTB_GXTB feature flag
  

Macrocycles

• Added a MacroDock panel for launching macrocycle docking jobs
  
• Added new sampling options to the Prime macrocycle sampling panel
  
• Improved conformer generation for Glide and IFD-MD docking of ring systems containing selected nitrogen chemistries
  
• Expanded sampling of complex multicycles such as vancomycin in Prime macrocycle sampling
  
• Automatically aligned Prime-MCS conformers to a common reference frame
  
• MacroDock supports docking with experimental density maps
  
• Added macrocycle_batch_docking.py for batch docking into the same ligand site
  

Drug Formulations

• Released Crystal Structure Prediction support for salts, solvates, and co-crystals
  

Docs and Education

• Redesigned Learning Paths for improved usability
  
• Added a Learning Path covering Cyclic Peptide Modeling
  
• Added a tutorial for handling nonstandard amino acids
  
• Added a tutorial for modeling blood-brain barrier penetration using E-sol
  
• Redesigned A Chemist's Guide to Maestro tutorial
  
• Updated the tutorial for evaluating large ligand libraries with Active Learning Glide
  
• Updated the introduction to metadynamics simulations with Desmond tutorial
  
• Added an interactive mini-tutorial for Rapid Binding Site Similarity Search
  

Biologics Drug Discovery

• Added high-throughput creation of nonstandard nucleotide libraries for DNA, RNA, and oligo design
  
• Added new PIPER output files for streamlined docked-pose analysis
  

Materials Science

• Quantum ESPRESSO interface supports dipole-correction setup from *.cfg input files
  
• Added reaction-profile visualization based on NEB inter-image distance
  
• Added multi-threaded MLFF calculations for NEB calculations
  
• Added GPU support for NEB calculations with MLFF
  
• Added multistage electrocatalysis workflows to MS Microkinetics
  
• Added machine-learning property prediction models to Active Learning Optoelectronics
  
• Added AutoQSAR and DeepAutoQSAR models to Active Learning Optoelectronics
  
• Nanoreactor supports adjustable biasing potential
  
• Simplified the Nanoreactor interface and improved reaction-discovery settings
  
• AutoTS transition-state frequencies are reported in Nanoreactor output
  
• Reaction Network Profiler prevents atom clashes during input preparation
  
• Improved support for ions with zeroth-order bonds in Solid Electrolyte Interphase workflows
  
• Added MPNICE MLFF fine-tuning through MS FF Applications
  
• MLFF calculations support vibrations and phonon calculations
  
• Ionic Conductivity supports linear response theory
  
• Improved plane definition for Thin Plane Shear
  
• Added backmapping from coarse-grained systems to atomic representations
  
• Added support for encrypted force-field files in CG FF Assignment
  
• Improved CG FF Builder data selection and valence-term fitting
  
• Added Martini force-field file generation for selected structures
  
• Added tube visualization for coarse-grained protein backbones
  
• Added MPNICE embeddings as a descriptor for materials informatics
  
• Added pretrained ML model outputs as descriptors for new OLED models
  
• Added support for tandem OLED devices
  
• Added feature-importance visualization in the OLED Device ML viewer
  
• Updated REINVENT job submission protocol in MS Denovo ML
  
• Added agentic workflow support for creating custom Meta Workflows
  
• Added salt and solvent support to Crystal Structure Prediction
  
• Reduced memory consumption in Free Volume Analysis
  
• Added 25 pre-built slab models to Import Slabs
  
• Added Interface Builder for bulk interfaces and grain boundaries
  
• Redesigned the Structured Liquid interface
  
• Added glycosylation-pattern construction to Sugar Builder
  
• Added MLFF support for Droplet Contact Angle
  
• Added neighboring-ion-cluster merging for Electrolyte Analysis
  
• Improved evaporation speed for coarse-grained systems
  
• Added TIP4P water-model support with OPLS_2005
  
• Added Brownie-stage concatenation support in MD Multistage
  
• Reduced memory use in Polymer Crosslink free-volume analysis
  
• Reduced disk-space usage in Thermophysical Properties
  
• Added T1 geometry selection from DFT or TDDFT for Optoelectronic Film Properties
  
• Improved ISC/RISC reorganization-energy calculations
  
• Added single-output handling for multiple reaction networks
  
• Added workspace structure viewing and reaction-network image saving
  

System Requirements

Windows, Linux, macOs **

Frequently Asked Questions

What is Schrödinger Suites used for?

Schrödinger Suites provides computational tools for molecular design, drug discovery, molecular simulation, quantum mechanics, materials science, and related scientific research workflows.

What graphical interface is included?

The suite includes Maestro, a graphical interface used for molecular preparation, workflow configuration, visualization, and analysis.

Does the suite support molecular dynamics?

Yes. The source information includes Desmond Molecular Dynamics, Mixed Solvent MD, coarse-grained molecular dynamics, and several related simulation workflows.

Does Schrödinger Suites include materials-science tools?

Yes. The release includes tools for Quantum ESPRESSO, microkinetics, optoelectronics, reactivity, force fields, transport calculations, coarse-grained modeling, materials informatics, layered-device machine learning, and quantum mechanics.

Which operating systems are supported?

The supplied system requirements list Windows, Linux, and macOs.

Home Page

www.schrodinger.com

Product Information

• Software Name: Schrödinger Suites
  
• Version: 2026-3 *
  
• Architecture: x64
  
• Languages: english
  
• License type: Full Version
  
• File Size: 38.6 Gb
  

Schrödinger Suites 2026-3 Windows
Schrödinger Suites 2026-3 LInux (Advanced version)
Schrödinger Suites 2026-3 macOs (Advanced version)
Schrödinger Suites 2026-3 Documentation
Schrödinger DeepAutoQSAR Tutorials
DeepAutoQSAR is a machine learning (ML) solution that allows users to predict molecular properties based on chemical structure. The automated, supervised learning pipeline enables both novice and experienced users to train and inference best-in-class quantitative structure activity/property relationship (QSAR/QSPR) models.
Notes: All workflows that rely on Desmond are not supported on Windows or Mac platforms, they can only be run on Linux. This includes Molecular Dynamics, IFD-MD, FEP+, WaterMap, and a number of Materials Science workflows. GPU machine learning applications such as Active Learning Glide and DeepAutoQSAR on GPU can only be run on Linux.


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