Small Molecule Drug DiscoveryPlatform EnvironmentMaestro Graphical Interface- Redesigned Surface Manager - Control complex visualizations effortlessly with a modern, persistent interface that allows for real-time, non-modal editing of surface styles, colors, and transparency
- Persistent measurements - Geometric measurements now persist with the entries, allowing for uninterrupted structural comparison across multiple conformers and states
- Standalone density map import - Accelerate Cryo-EM and crystallography workflows with direct, standalone density map import
- Maestro Assistant modes (open beta) - A context-aware AI partner that intelligently toggles between 'Ask', 'Execute', and 'Auto' modes to seamlessly bridge documentation and direct action
Binding Site & Structure AnalysisMixed Solvent MD (MxMD)- Added support to command line MxMD driver to seamlessly execute all simulations and compile results from combined MxMD/SiteMap cryptic pocket identification workflow
WaterMap- WaterMap now supports use of the OPLS_2005 forcefield and TIP4P water model
Hit Identification & Virtual ScreeningDocking- Understand, optimize, and troubleshoot native redocking experiments with new Docking Report to maximize docking performance
Lead OptimizationFEP+- GraphDB/Web services can optionally download only the primary FMP file and not the FMPdb reducing time to analyzing results
- FEP+ workflows now support execution on cost-effective preemptible nodes
- Use 2D Sketcher to define Core SMARTS for FEP+
- Improved handling of categorical assay data in FEP+ statistical analysis
FEP+ Protocol Builder- Sample three levels of salt concentrations in protocol optimization
- Sample automatic membrane placement in protocol optimization
FEP+ Pose Builder- Automatically create accurate and clash-aware FEP-ready poses with FEP+ Pose Builder: Generate high-quality ligand alignments faster to run FEP+ at scale with an automated workflow designed for unbiased selection and robust atom-mapping
- LiveDesign FEP+ Pose Builder protocol now supports generating FMP files for cycle-closure FEP calculations
Quantum Mechanics- Employ xTB and MLFFs including QRNN, MPNICE, and UMA in AutoTS from command line for shorter calculation times
- Faster batch calculations by optimized CPU core assignments for all multithreaded Jaguar batch calculations
Spectroscopy- New corrections for C-Br and C-I bonds in 13C NMR spectra
De Novo DesignAutoDesigner - R-group Design- Explore large chemical spaces to identify optimal R-groups with new AutoDesigner R-group Design Panel now accessible by setting a feature flag
- Added optional QED score (Quantitative Estimate of Drug-Likeness) for AutoDesigner R-group Design ideas
AutoDesigner - Core Design- Explore large chemical spaces to identify optimal core replacements with new AutoDesigner Core Design Panel now accessible by setting a feature flag
- Added optional QED score (Quantitative Estimate of Drug-Likeness) for AutoDesigner Core Design ideas
Education Content- Introducing a new, more interactive tutorial experience, letting users intuitively click through the steps of a workflow right in the tutorial. This approach is being piloted in two tutorials.
. Updated Tutorial: Structure-Based Virtual Screening Using Glide
. Updated Tutorial: Introduction to Structure Preparation and Visualization
- Fully re-worked learning content on Antibody Modeling:
- The "Antibody Visualization and Modeling in BioLuminate" tutorial has been replaced by a new suite of tutorials organized in a learning path together with other helpful resources.
. New Learning Path: Antibody Modeling
. New Tutorial: Antibody Structure Prediction and Visualization with BioLuminate
. New Tutorial: Humanizing Antibody Structures with BioLuminate
. New Tutorial: Antibody - Antigen Docking with PIPER
. New Tutorial: Improving Antibody Stability/Affinity Using MM-GBSA Residue Scanning
- New Tutorial: Generating ternary complex structures to enable rational design of targeted protein degraders
- Updated Tutorial: BACE1 Inhibitor Design Using Free Energy Perturbation
- New Quick Reference Sheet: Force Field Builder
- New Quick Reference Sheet: Ligand Interaction Diagram
Biologics Drug Discovery- Release of MacroMolecular Pose Filter - Select the most plausible or relevant structural models of a macromolecular complex from a larger set of generated possibilities
- New protein descriptor - ASPmax - Added ASPmax (Maximum Average Surface Property) to our descriptor set. Used to predict the retention time of proteins in hydrophobic interaction chromatography (HIC) columns and aggregation risk
- Search and filter non-standard residues - Support for text-based searching and filtering of non-standard residues based on labels in the Name, Code, and Description columns
- Residue Lookup in the MMGBSA residue scanning panel - Quickly search and find residues to mutate
- Classification of residue scanning results - Color codes residue scanning results to designate positive, neutral or negative mutational variants based on energy score cut-offs
Materials ScienceGUI for Quantum ESPRESSOProduct: Quantum ESPRESSO (QE) Interface- Defect Formation Energy: Workflow solution to analyze point defects in crystals
- Options to set frequency cutoff / harmonic threshold in the Phonon DOS Viewer
- Support for TB09 density functional (command line)
- Support for rVV10-SCAN density functional (command line)
- Support for NpT ensemble in QE BOMD simulations (command line)
- (+MATSCI_NEB_MLFF) MLFF integration in NEB
MS SurfaceProduct: MS SurfChem- Desorption Enumeration: WAM to open results in Adsorption Energy
MicrokineticsProduct: MS Microkinetics- Option to view selectivities and degrees of selectivity control
- Option to load/save archived MKM output
- Option to export reaction view as an image (PNG) file
- Results from individual stages made visible from the analysis panel
Optoelectronics Genetic OptimizationProduct: Genetic Optimization (GA)- Support for setting target property based on models from ML Property Prediction
Active Learning OptoelectronicsProduct: Active Learning Optoelectronics- Option to set target values excluded from optimizations
ReactivityProduct: MS Reactivity- Nanoreactor: Option to specify separate hosts for driver and subjobs
- Nanoreactor: (+NANOREACTOR_AUTOTS) Automatic transition state search for elementary reaction network calculations via AutoTS
- Nanoreactor: Option to skip generating trajectory files
- Nanoreactor: User control over the time interval between trajectory frames
- Reaction Network Profiler: Option to refine conformer geometries using UMA (MLFF)
- Reaction Network Profiler: Option to assign stoichiometric multipliers for reactants
Transport Calculations via MD simulationsProduct: MS Transport- Ionic Conductivity: Support for MLFF
Dielectric propertiesProduct: MS Dielectric- Complex Permittivity: Support for multi-component systems
Coarse-Grained (CG) Molecular DynamicsProduct: MS CG- CG FF Builder: Improved detection and mapping of non-isomorphic residues
- CG FF Builder: Automated particle naming scheme with chemical context
- CG FF Assignment: Up to 15x speed-up for models with a large number of particle types
- Coarse-Grained Mapping: Residue number and name retained through mapping
- Coarse-Grained Mapping: Option to import SMARTS patterns from previous use
- Speed-up for DPD simulations of up to 30% with improved cutoff margins
Complex Bilayer BuilderProduct: MS Complex Bilayer Builder- Complex Bilayer: (+COMPLEX_BILAYER_BUILDER_EXTENDED_LIPID_LIB) Expanded list of default lipids
- Complex Bilayer: Increased limit for water padding depth to 5000 Å
- Complex Bilayer: Support for custom-trained OPLS
- Membrane Analysis: (+MEMBRANE_ANALYSIS_PREP_FOR_FEP) Support for generating poseviewer formatted files compatible with FEP calculations
- Membrane Analysis: Support for applying multiple leaflet-finding algorithms
Materials InformaticsProduct: MS Informatics- Machine Learning Property: Improved panel interface for model selection
- MD Descriptors: User control over simulation system size (max # of atoms)
- MD Descriptors: Support for formulation input with path assigned to structure files
- MLFF Calculations: Option to set constraints to atomic positions
- MLFF Calculations: Support for running on GPU nodes
Formulation MLProduct: MS Formulation ML- Formulation ML: 'Learned Fingerprint' as a new option to feature space
- Formulation ML: Advanced option to process ('impute') training set data with partially missing descriptors
- Formulation ML: Improved UI for parity Description
- Formulation ML: Support for building machine learning models using training datasets with missing chemical (SMILES) information
- Formulation ML: Target property displayed in the 'Performance' tab
- Formulation ML: User control over correlation threshold between features
- Formulation ML Optimization: Support for custom-ingredient descriptors
- Formulation ML Optimization: Support for multi-CPU parallelization
- Formulation ML Optimization: Option to use genetic algorithms for formulation optimization
Layered Device MLProduct: MS Layered Device ML- OLED Device ML: User control over correlation threshold between features
- OLED Device ML: Target property displayed in the 'Performance' tab
MS Maestro Builders and Tools- Adsorption Enumeration: WAM to open results in Adsorption Site Finder / Adsorption Energy
- Adsorption Site Finder: WAM to open results in Adsorption Energy
- Adsorption Enumeration: Improved organization of output structures in the Project Table
- Adsorption Site Finder: Up to 200x of speed-up for jobs using MLFF
- Clean Up Structures: Support for MLFF
- Disordered System: Option to define residue name for components
- Support for converting *.vis files to *.cub formatted files (command line)
- Polymer: Import of coupling probabilities from a CSV formatted file
- Polysaccharide: (+POLYSACCHARIDE_BUILDER) Simplified model building solution for linear-chain polysaccharides
- Single Complex: Updated list of bridging ligands
- Query Bonds: Display of polyhedra for molecular crystals
- Query Bonds: Search for and modification of non-bonded atom pairs
Classical Mechanics- Droplet: Support for using pre-assembled droplet models
- Droplet: Support for computing contact angles with hydrate surfaces
- Elastic Constants: Support for MLFF
- (+ALLOW_OLD_FORCEFIELD_PARAMETERS) Support for running MD using OPLS4/OPLS5 parameters with backwards compatibility (2025-4 and older)
- MD Multistage: FF type for the input structure displayed in the panel
- Stress Strain: Support for MLFF
- Stress Strain: Option to use velocities from previous strain steps
- Surface Tension: Improved analysis with block averaging scheme
- Tg: (+THERMOPHYSICAL_PROPERTIES_MLFF) Support for MLFF
- Umbrella Sampling: Workflow solution to run umbrella sampling algorithm for small molecules near lipid and surfactant bilayers
- Umbrella Sampling: Displaying quantity of overlap between windows
- Viscosity: Adjusted default timestep (0.5 fs) for MLFF simulations
Quantum Mechanics- Adsorption Energy: Option to pre-optimize structures with MLFF
- Adsorption Energy: Support for atomic positional constraints with MLFF
- Crest: (+MATSCI_CREST_QCG) CREST Quantum Cluster Growth Utility
- QM Multistage: Option to select GFN2-xTB from the list of theory
- Optoelectronic Film Properties: Display of refractive index ratio per molecular species
- Reaction Network Viewer: Comprehensive analysis viewer GUI for viewing networks created by Reaction Network Profiler and Nanoreactor
Education Content- New Tutorial: Catalytic Selectivity Through Microkinetic Modeling
- Updated Tutorial: Defect Formation Energy Calculation
- Updated Tutorial: Nanoreactor
- Quick Reference Sheet: Clean Up Structures
Education ContentLife Science- Introducing a new, more interactive tutorial experience, letting users intuitively click through the steps of a workflow right in the tutorial. This approach is being piloted in two tutorials.
. Updated Tutorial: Structure-Based Virtual Screening Using Glide
. Updated Tutorial: Introduction to Structure Preparation and Visualization
- Fully re-worked learning content on Antibody Modeling:
- The "Antibody Visualization and Modeling in BioLuminate" tutorial has been replaced by a new suite of tutorials organized in a learning path together with other helpful resources.
. New Learning Path: Antibody Modeling
. New Tutorial: Antibody Structure Prediction and Visualization with BioLuminate
. New Tutorial: Humanizing Antibody Structures with BioLuminate
. New Tutorial: Antibody - Antigen Docking with PIPER
. New Tutorial: Improving Antibody Stability/Affinity Using MM-GBSA Residue Scanning
- New Tutorial: Generating ternary complex structures to enable rational design of targeted protein degraders
- Updated Tutorial: BACE1 Inhibitor Design Using Free Energy Perturbation
- New Quick Reference Sheet: Force Field Builder
- New Quick Reference Sheet: Ligand Interaction Diagram
Materials Science- New Tutorial: Catalytic Selectivity Through Microkinetic Modeling
- Updated Tutorial: Defect Formation Energy Calculation
- Updated Tutorial: Nanoreactor
- Quick Reference Sheet: Clean Up Structures
LiveDesignWhat's Upcoming in 2026-1- Design new biologics by using a new Residue Mutation tool to perform single point mutations
- Report on project status with customizable Project Dashboards
- Interact with LiveDesign using an AI Assistant, available with the LiveDesign ML add-on
Schrödinger Softwareprovide accurate, reliable, and high performance computational technology to solve real-world problems in life science research. It can be used to build, edit, run and analyse molecules. The Schrödinger-Suite of applications have a graphical user interface called Maestro. Using the Maestro you can prepare your structure for refinement. The following products are available: CombiClide, ConfGen, Core Hopping, Desmond, Epik, Glide, Glide, Impact, Jaguar ( high-performance ab initio package), Liaison, LigPrep, MacroModel, MCPRO+, Phase, Prime, PrimeX, QikProp, QSite, Semi-Empirical, SiteMap, and Strike.
Schrödinger Release 2026-1 | Life Science - New FeaturesSchrödinger Release 2026-1 | Materials Science - New FeaturesSchrödinger, LLCprovides scientific software solutions and services for life sciences and materials research, as well as academic, government, and non-profit institutions around the world. It offers small-molecule drug discovery, biologics, materials science, and discovery informatics solutions; and PyMOL, a 3D molecular visualization solution. The company was founded in 1990 and is based in Portland, Oregon with operations in the United States, Europe, Japan, and India.
Owner:Schrödinger, LLC
Product Name:Schrödinger Suites
Version:2026-1 Advanced Version *
Supported Architectures:x64
Website Home Page :www.schrodinger.comLanguages Supported:english
System Requirements:Windows, Linux, macOs **
Size:31.1 Gb
*
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.
Cantinho Satkeys
