Lead the way with an integrated, intuitive modeling environment for scientific discovery and digitization

More than a molecular modeling environment

Successful digital drug discovery teams demand an ecosystem versatile enough to incorporate disparate data and allow users across an organization to access information.

Make better quality molecules in less time

Maestro is a critical component of the transformative drug discovery platform used to optimize the design-make-test-analyze cycle that leads to better quality compounds faster.

Leverage tractable physics-based workflows amplified by machine learning

Maestro is a streamlined portal for structural visualization and access to cutting-edge predictive computational modeling and machine-learning workflows for small molecule drug discovery.

Maestro is an intuitive, advanced graphical user interface that provides a unified entry point for discovering molecular insights and accessing integrated solutions for:

Target Validation & Structure Enablement
Hit Discovery
Lead Optimization

Our Community

Access cutting-edge molecular modeling solutions within an intuitive interface for advanced molecular insights

Empower your team to think bigger and do more

Access Comprehensive Molecular Modeling

Connect to a wide diversity of industry-leading computational tools through a single intuitive visualization interface.

Benefit from Integrated Solutions

Eliminate siloed data & teams with tightly coupled digital solutions for drug discovery management, data access, workflow automation, and visualization.

Supercharge discovery with a comprehensive platform

Visualize Structures

Model and interpret molecular interactions that aid in molecular design.

Read and Edit Molecules in 1D, 2D & 3D

Read molecules in multiple formats, create and edit structures, and generate design ideas to facilitate molecular exploration.

Evaluate Structures Rapidly

Reveal structural insights interactively through linked workspace and analysis panels by simply selecting atoms.

Employ Intuitive Computational Workflows

Benefit from approachable workflows that are easily searchable and anticipate next steps in common workflows.

Access Virtually with Cloud-based Solutions

Make Maestro accessible to teams in a virtual environment accessed from anywhere.

Empowering users with customer-centric support

Training resources designed for novice and experts users

Vast educational materials and training courses to make you the expert.

Expert technical and scientific support included

Self-help, email, and face-to-face from industry-leading scientific and technical support.

Cross-platform support for Linux, Windows, Mac, and cloud-based solutions

Designed to work within your compute environment.

Get more from Maestro


Make Maestro yours with editable preferences, toolbars, and short-cuts.

Stereoscopic View

Experience immersive 3D molecular modeling.

Program & Script

Extend Maestro’s capabilities using the universal scripting language, Python.

Remote Job Management

Manage large-scale job submissions from the Maestro GUI.

Dive deeper with training and education

Maestro Quick Reference Guide
An illustrated introduction of the primary features available in Maestro.
Maestro Quick Reference Card
Reference card for the Maestro interface.
Maestro Training Videos
Short succinct videos approximate 5-minutes in length that illustrate common Maestro tasks.
Introduction to Structure Visualization and Preparation
This tutorial gives an introduction to the Maestro interface and basic visualization tasks.
A Chemist’s Guide to Maestro
This tutorial will explore a selection of tasks in Maestro that are useful for chemists during the idea generation and lead optimization stages of their projects.
Introduction to Molecular Modeling
Schrödinger's online course,Introduction to Molecular Modeling in Drug Discovery, will show how industry-leading computational molecular modeling tools are used to aid in drug discovery and design.

See applications of Maestro in publications

Clobetasol Propionate Is a Heme-Mediated Selective Inhibitor of Human Cytochrome P450 3A
Wright, W.; Chenge, J.; Wang, J.; Girvan, H.; Yang, L.; Chai, S.; Huber, A.; Wu, J.; Oladimeji, P.; Munro, A.; Chen, T.
Novel, Self-Assembling Dimeric Inhibitors of Human v Tryptase
Giardina, F.; Werner, D.; Pingle, M.; Feinberg, P.; Foreman, K.; Bergstrom, D.; Arnold, L.; Barany, F.
Bitter or not? BitterPredict, a tool for predicting taste from chemical structure
Dagan-Wiener, A.; Nissim, I.; Ben Abu, N.; Borgonovo, G.; Bassoli, A.; Niv, M.

Lead the way with an integrated, intuitive molecular modeling environment for scientific discovery and digitization

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