Schrodinger Suites 2025-2 macOS

Small Molecule Drug Discovery
Platform Environment
Maestro Graphical Interface
- New Welcome Screen on startup provides quick access to common tasks such as creating and opening projects and importing structures
- Modernized and streamlined Project Table for enhanced usability
. New Table Configuration pane allows fast switching between Light and Dark themes and toggles visibility of the ePlayer and Property Tree.
. New Gadgets Menu provides convenient access to Charts and the 2D Viewer
- New Workflow Action Menu (WAM) to view spectroscopy results from Jaguar and Jaguar Spectroscopy calculations in the Project Table
Target Validation & Structure Enablement
Protein Preparation
- Improved minimization protocol to support broader coverage of biological and chemical systems
- Produce more reliable prepared structures by expanded coverage of equivalent tautomeric ligand states
- More easily view serious structural issues by filtering diagnostic reports with a severity threshold
- New 'Missing Atom' tab on the Diagnostics panel enables select sidechain and loop modeling
Cryo-EM Model Refinement
- GlideEM poses are now sorted by GlideScore which is more discriminating in ranking low RMSD structures than Denscore
Ligand Preparation
Ligand Docking
- Faster Glide scoring and docking with optimized Glide (Beta): Screen larger libraries and find better candidates with optimized Glide, including enhanced Active Learning Glide and Python API support
. Same industry-leading Glide docking funnel and scoring functions, Emodel and GlideScore
. Faster turnaround with same compute resources for Active Learning Glide and AutoDesigner
. Advanced Python API support offers easy automation and file control over docking process for greater experimentation
. Accessible through the new Ligand Docking panel that enables setup of Active Learning and Glide calculations
ABFEP
- Energy Decomposition data is now reported in Analysis PDF reports
Lead Optimization
FEP+
- New FEP+ Pose Builder workflow for automatically generating high-quality ligand alignments (Beta): Generate FEP-ready poses faster and run FEP+ at scale with an automated workflow designed for unbiased selection and robust atom-mapping
- Ability to read and write FEP+ Protocol files directly in the FEP+ Panel
- Improved Classification matrix styling
- Kendall's tau statistic added to the statistical metrics reported
- Improvements to exported FEP+ data in csv/xls formats
- Added 'None' as a new Hot Atom Rule
Protein FEP
- FEP+ Residue Scan supported in Protein FEP+ for Ligand Selectivity panel
Constant pH Simulations
- Added support for Cysteine residues
FEP+ Protocol Builder
- Sharply reduced compute resources to run default workflow by shrinking initial simulation times to 0.5 ns and extended times to 10 ns
- Seamless interconnection as FEP+ Panel can now Read/Write Protocol Builder files
- Bias the selection of protocols to extend including compute efficiency via Pareto analysis (command line only)
- Added support for covalently bound ligands
- Ability to optionally sample charge states of GLU, ASP, LYS, ARG, and CYS in protocol optimization
De Novo Design
AutoDesigner - R-group Design
- New R-group Similarity score feature to focus ideation around compounds of interest
- New Design Rationale capability to improve ADME endpoints with respect to reference ligands
Alternative Modalities
Bifunctional Degraders
- Expanded support for protein degrader modeling with the new Degrader Sampling Workflow (Beta): Generate accurate degrader ternary complexes through integration of protein-protein docking and linker sampling in a structure-based workflow
Biologics Drug Discovery
- Augmented AI/ML capabilities for biologics with machine learning-based T-Cell Receptor (TCR) structure prediction (Beta): Perform high throughput structure prediction and large scale modeling of TCRs with the ImmuneBuilder deep learning model and Prime
- New Macromolecular Pose Filtering panel to filter native or near native poses from an ensemble of complexes using experimental data such as HDX-MS
Materials Science
GUI for Quantum ESPRESSO
Product: Quantum ESPRESSO (QE) Interface
- A new environment variable for the location of Quantum ESPRESSO binary
Transport Calculations via MD simulations
Product: MS Transport
- Thin Plane Shear: Selection of slab region by molecular units
KMC Charge Mobility
Product: MS Mobility
- Compute KMC Charge Mobility: Predictions based on Schrödinger's new mobility engine
Materials Informatics
Product: MS Informatics
- Machine Learning Property: Updates to existing models
- Machine Learning Property: Prediction of triplet reorganization energy
- Machine Learning Property: Prediction of S1-to-T1 energy gap (∆EST)
- Machine Learning Property: Predictions from the interactive mode automatically added to the Project Table
- MLFF Calculations (Beta): Single-point energy and geometry optimization tool using Schrödinger's latest machine-learned force fields
Formulation ML
Product: MS Formulation ML
- Formulation ML: Support for custom ingredient descriptors
- Formulation ML: Support for creating models using multiple CPUs in parallel
- Formulation ML: Support for setting mixtures as individual components
- Formulation ML Optimization: Workflow solution to optimize materials formulations
Layered Device ML
Product: MS Layered Device ML
- OLED Device ML: Workflow solution to predict OLED device performance
- Optoelectronic Device Designer: Use ML OLED device models to predict performance
Coarse-Grained (CG) Molecular Dynamics
Product: MS CG
- Automated CG Mapping: (+AUTOMAPPING_MARTINI_PROTEIN) Support for proteins in automated mapping and parameterization for Martini
- Automated CG Mapping: Accurate mapping for carbohydrate systems
- Improved threshold for momentum errors in CGMD simulations
- CG FF Builder: Parameters for water-water interactions fixed by default
Dielectric properties
Product: MS Dielectric
- Complex Permittivity: Option to run replicates in parallel
Reactivity
Product: MS Reactivity
- Reaction Network category created under the Materials task menu
- Reaction Workflow renamed to Reaction Network Profiler
- Auto Reaction Workflow renamed to Reaction Network Enumeration Profiler
- Reaction Network Profiler: Option to run conformational search using CREST
- Reaction Network Profiler: Conformational search included in restarts (command line)
- Nanoreactor: Option to screen products by energy relative to reactant state
- Nanoreactor: (+ELEMENTARY_REACTION_NETWORK) Support for the Elementary Reaction Network workflow
Microkinetics
Product: MS Microkinetics
Microkinetics Deposition Analysis: Workflow solution to run post-analysis of microkinetic simulations in deposition or etch processes of solid materials
Microkinetic Modeling: (+MATSCI_MKM_INTERACTIONS) Support for simple quadratic adsorbate-adsorbate interactions
Reactive Interface Simulator
Product: MS RIS
- Solid Electrolyte Interphase: Option to block intramolecular reactions (command line)
- Solid Electrolyte Interphase: Option to use DFT charges for new species
Crystal Structure Prediction
Product: Crystal Structure Prediction
- Crystal Structure Prediction: Interface and workflow to predict crystal structures and polymorphs for a given molecular compound
MS Surface
Product: MS SurfChem
- Adsorption Enumeration: Access to workflow assessing reactive adsorption
- Desorption Enumeration: Workflow solution for assessing desorption of multiple molecules
MS Maestro User Interface
- Direct link from the task menus to Materials Science Panel Explorer page
MS Maestro Builders and Tools
- Structured Liquid: Automatic standardization of custom lipids
- Polymer: Improved dihedral setups for multiple shortest-length backbones
- Organometallic Conformational Search: Option to run conformational search using CREST
Classical Mechanics
- Evaporation: Option to export the results as CSV file
- MD Multistage: Center of mass motion removed for coarse-grained systems
- Thermophysical Properties: Option to save trajectory energy file
- Umbrella Sampling (Beta): Workflow solution for umbrella sampling of membranes
Quantum Mechanics
- Adsorption Energy: Support for reactive adsorption and desorption energies
- Adsorption Energy: Improved assessment of entropy loss during the adsorption
- Bond and Ligand Dissociation: Option to set product charges from formal atomic charges
- Bond and Ligand Dissociation: Support for PCM and SMD solvent models
- Bond and Ligand Dissociation: Improved 2D visualization of charges and radicals in product fragments
- Crest: UI for semiempirical QM based conformational search using CREST
- Optoelectronic Film Properties: Support for multiple reorganization energies as input for computing intersystem crossing (ISC) rate
- Optoelectronic Film Properties Viewer: Support for user-input reorganization energies to instantly re-evaluate SEET rate
- Thermochemistry Viewer: Support for viewing reactive adsorption and desorption energies
- Trajectory Density Analysis: Improved naming scheme for atom groups
Education Content
Life Science
- New tutorial: Exploring Protein Binding Sites with Mixed-Solvent Molecular Dynamics
- New tutorial: Introduction to T-Cell Receptor Modeling with BioLuminate
- Updated tutorial: Antibody Visualization and Modeling in BioLuminate
- Updated tutorial: Peptide Modeling with BioLuminate
- Updated tutorial: Target Analysis with SiteMap and WaterMap
- New QRS: Structure Reliability Report
- New QRS: Custom Reactions for Covalent Docking
- New QRS: Mixed-Solvent Molecular Dynamics
- Updated QRS: GlideWS Model Generation
- Updated QRS: MM-GBSA Residue Scanning
Materials Science
- New Tutorial: Umbrella Sampling
- New Tutorial: Crystal Structure Prediction
- New Tutorial: Optimization of Formulations Using Machine Learning
- New Tutorial: Machine Learning for OLED Device Design
- New Tutorial: Nanoemulsions with Automated DPD Parameterization
- New Tutorial: Applied Machine Learning for Formulations
- Updated Tutorial: Atomic Layer Deposition
- Updated Tutorial: Design of Asymmetric Catalysts with Reaction Network Enumeration Profiler (previously AutoRXNWF)
- Updated Tutorial: Machine Learning Property Prediction
- New QRS: CREST
- New QRS: Microkinetics Deposition Analysis
LiveDesign
What's Upcoming in 2025-2
-Enhanced support for antibody-drug conjugates:Import ADCs from a source database and view the entire subcomponent hierarchy in the spreadsheet
-Improved collaboration with freeform column comments:View a comment thread in the main spreadsheet and enable a structured, context-specific conversation with user attribution and timestamps
-Ability to standardize workflows with form templates:Create a standardized data view or analysis, and add the Form to other LiveReports
-New and updated protocols:The FEP+ Pose Builder Protocol has been updated and a new FEP+ Amenability Protocol returns additional pose quality metrics.

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 - New Features 2025-2
Schrödinger, 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.