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Free Download Schrodinger Suites 2026-3 | 38.6 Gb
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 OverviewSchrödinger 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 SuitesSchrödinger 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 NewMaestro 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 RequirementsWindows, Linux, macOs **
Frequently Asked QuestionsWhat 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

Code:

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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Schrödinger Suites 2026- 3 (x64)

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