Maestro

Maestro is Schrödinger's complete modeling environment and unified portal for molecular discovery. Designed for users of all experience levels, it provides an intuitive, advanced graphical user interface that serves as a single entry point to a broad suite of state-of-the-art predictive computational modeling and machine learning workflows. Backed by more than 30 years of scientific research and development, Maestro is trusted by thousands of customers worldwide to accelerate drug discovery and molecular design.

The platform is purpose-built to help researchers discover better quality molecules faster by combining ease of use with deep scientific capability. Whether working on structure prediction, hit discovery, hit-to-lead optimization, or drug formulation, Maestro provides the tools and workflows needed to generate novel molecular insights and drive research forward.

Key Advantages of Maestro

• Easy-to-use graphical interface: Create models and analyze results through a simple, guided graphical user interface with step-by-step workflows that guide users through complex processes.
• Decades of innovation: Access technology backed by 30+ years of scientific R&D, validated by thousands of customers across the globe.
• Fully integrated portal: Benefit from a unified entry point to a wide range of molecular simulation technologies, accessible to users of all experience levels.

Molecular Modeling and Machine Learning Capabilities

• Connect to a diversity of industry-leading computational tools through a single intuitive interface.
• Benefit from workflows that are easily searchable and anticipate next steps in common research workflows.
• Reveal structural insights interactively through linked workspace and analysis panels by simply selecting atoms.
• Read molecules in multiple formats and generate design ideas to facilitate molecular exploration.

Collaborative Molecular Design

• Eliminate data silos and improve team collaboration with tightly coupled digital solutions.
• Import and export structures and models between Maestro and LiveDesign to streamline the discovery process.
• Easily export models to enable team-wide collaborative molecular design workflows.

Drug Discovery Application Areas

• Structure Prediction and Target Enablement: Leverage computational tools to predict and characterize biological targets.
• Hit Discovery: Identify promising molecular candidates from large chemical spaces.
• Hit-to-Lead and Lead Optimization: Refine and optimize molecular candidates to improve potency and selectivity.
• Drug Formulation: Apply modeling capabilities to support formulation science and development.

Available Tutorials and Learning Resources

• Simulating complex protein solutions and preparing systems for Molecular Dynamics (MD) simulations.
• Creating coarse-grained models for protein formulations using the Coarse-Grained Force Field Builder.
• Building and analyzing complex lipid bilayers and embedding membrane proteins.
• Oligonucleotide modeling, including structured learning paths covering nucleic acids in drug discovery.
• Potency predictions for RNA-binding small molecules using RB-FEP calculations.
• Forming RNA–ligand interactions and modifying ligands to improve binding affinity using Ligand Designer.
• Small molecule–oligonucleotide docking with Glide, including receptor grid generation and results analysis.
• Analyzing binding sites of nucleic acids with SiteMap and preparing nucleic acid structures for modeling.
• Online certification courses covering a range of scientific topics with access to Schrödinger software and support.

Maestro is available in a secure, virtual cloud environment, enabling teams to access the platform remotely while easily scaling compute resources to meet project demands. The platform integrates tightly with LiveDesign and other Schrödinger solutions, supporting a connected and collaborative digital drug discovery program across the full DMTA cycle.