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Free learning resources

Quickly learn how to integrate Schrödinger technology into your research. From overviews to deep dives, you can find information about applications, workflows, and analysis here.

Getting Going with Maestro Video Life Science
Getting Going with Maestro

A free video series introducing the basics of using Maestro.

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Getting Going with Maestro BioLuminate Video Life Science
Getting Going with Maestro BioLuminate

A free video series introducing the basics of using Maestro Bioluminate.

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  • Documentation
Documentation

Comprehensive reference documentation covering panels and workflows.

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Tutorials

Self-guided step-by-step introductions to various workflows with example files for getting comfortable with Schrödinger tools.

  • Tutorial
A Chemist’s Guide to Maestro

Basic Maestro tasks useful for medicinal chemists during idea generation and lead optimization.

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  • Tutorial
BACE1 Inhibitor Design Using Free Energy Perturbation

Prepare, run, and analyze a free energy perturbation (FEP) simulation for a series of BACE1 inhibitors using FEP+.

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  • Tutorial
Chimeric Homology Modeling Using the Multiple Sequence Viewer/Editor

Build a chimeric homology model using the Multiple Sequence Viewer/Editor (MSV).

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  • Tutorial
Introduction to Structure Preparation and Visualization

Preparation and visualization of ligand and protein structures in Maestro.

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  • Tutorial
Introduction to BioLuminate and the Multiple Sequence Viewer/Editor

Prepare and visualize an enzyme, analyze the sequence for residue conservation, and build a homology model with the MSV.

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  • Tutorial
Building Homology Models with the Multiple Sequence Viewer/Editor

Build and refine a homology model with the MSV.

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  • Tutorial
Batch Homology Modeling Using the Multiple Sequence Viewer/Editor

Build multiple homology models using a single template with the MSV.

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  • Tutorial
WaterMap-Guided Lead Optimization with the Ligand Designer

Displace an unstable water an optimize a hit molecule with the Ligand Designer.

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  • Tutorial
Forming Protein-Ligand Interactions with the Ligand Designer

Form protein-ligand interactions and optimize a hit molecule with the Ligand Designer.

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  • Tutorial
Training and Evaluating ADMET Models with DeepAutoQSAR

Build and test two models for predicting aqueous solubility using a large dataset.

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  • Tutorial
Using IFD-MD on a Membrane-bound protein

Set up a membrane-bound protein for IFD-MD and visualize the results.

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  • Tutorial
Structure-Based Virtual Screening using Glide

Prepare receptor grids for docking, dock molecules and examine the docked poses.

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  • Tutorial
Re-scoring Docked Ligands with MM-GBSA

Optimize binding poses and re-score results of a small virtual screen.

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  • Tutorial
Conformational Analysis for Small Molecules Using MacroModel and ConfGen

Investigate torsional profiles for related small molecules and how conformation affects intra- and intermolecular interactions.

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  • Tutorial
Target Analysis with SiteMap and WaterMap

Identify potential active sites on a receptor.

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  • Tutorial
Identifying Binding Site Requirements and Lead Optimization with WaterMap

Examine results from WaterMap and WM/MM scoring to identify unstable waters and evaluate ligand binding.

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  • Tutorial
Membrane-Bound FEP+ with A2A

Prepare, run, and analyze a free energy perturbation (FEP) simulation with a membrane-bound protein for a series of A2A inhibitors using FEP+.

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  • Tutorial
Enumeration Tools for Library Design

Use enumeration tools to design libraries for lead optimization of a CDK2 inhibitor.

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  • Tutorial
Using IFD-MD on a Covalently Bound Ligand

Set up IFD-MD for a covalently bound ligand and visualize the results.

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Videos

Short video overviews of specific introductory and scientific topics, including summaries of new release features.

  • Video
Setting up a Maestro Project

The first video in the Getting Going with Maestro Video Series: the working directory, saving a project, and customizing mouse actions.

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  • Video
Importing and Rendering Structures in Maestro

The second video in the Getting Going with Maestro Video Series: importing structures from the Protein Data Bank (PDB), selection and inclusion, styling.

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  • Video
Interacting with Objects and Applications in Maestro

The third video in the Getting Going with Maestro Video Series: using right-clicks in Maestro, favorites toolbar, navigating Tasks.

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  • Video
Modifying Ligands in 2D and Ligand Alignments in Maestro

The fourth video in the Getting Going with Maestro Video Series: 2D Sketcher, ligand alignment.

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  • Video
Modifying Compounds in 3D in Maestro

The fifth video in the Getting Going with Maestro Video Series: designing new compounds with the 3D Builder.

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  • Video
Workspace Toggles in Maestro

The sixth video in the Getting Going with Maestro Video Series: workspace toggles, the Sequence Viewer.

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  • Video
Using the Structure Hierarchy and Adding Surfaces in Maestro

The seventh video in the Getting Going with Maestro Video Series: the Structure Hierarchy adding surfaces.

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  • Video
Ligand Interaction Diagram and Generating Images in Maestro

The eigth video in the Getting Going with Maestro Video Series: the Ligand Interaction Diagram sharing images.

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  • Video
Ligand Preparation and Job Monitor in Maestro

The ninth video in the Getting Going with Maestro Video Series: ligand preparation with LigPrep, the Job Monitor, ligand alignment.

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  • Video
Preparing Protein Structures in Maestro

The tenth video in the Getting Going with Maestro Video Series: protein preparation with the Protein Preparation Workflow, setting up a Glide docking calculation.

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  • Video
Targeted R-Group Enumeration with the Ligand Designer in Maestro

The eleventh video in the Getting Going with Maestro Video Series: R-Group Enumeration and docking with the Ligand Designer, customizing an MPO, post-processing Ligand Designer outputs.

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  • Video
Setting up a BioLuminate Project

The first video in the Getting Going with Maestro BioLuminate Video Series: changing your working directory, saving projects, and more.

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  • Video
Importing and Rendering Structures in BioLuminate

The second video in the Getting Going with Maestro BioLuminate Video Series: importing structures from the Protein Data Bank (PDB), selection and inclusion and workspace styling options.

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  • Video
Interacting with Objects and Applications in BioLuminate

The third video in the Getting Going with Maestro BioLuminate Video Series: ways to use right-clicks in BioLuminate, managing surfaces.

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  • Video
Interacting with and Favoriting Applications in BioLuminate

The fourth video in the Getting Going with Maestro BioLuminate Video Series: favorites toolbar, navigating the Tasks menu.

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  • Video
Introduction to Workspace Toggles and the Structure Hierarchy in BioLuminate

The fifth video in the Getting Going with Maestro BioLuminate Video Series: workspace toggles, the Structure Hierarchy, Adding Antibody Annotations to the Structure Hierarchy, and performing measurements.

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  • Video
A Sneak Peek into Renumbering Residues and the Project Table in BioLuminate

The sixth video in the Getting Going with Maestro BioLuminate Video Series: renaming chains and residues, the Project Table.

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Quick reference sheets

A one-page PDF that visually describes the panel or workflow.

  • Quick Reference Sheet
2D Sketcher
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  • Quick Reference Sheet
GPU Shape
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  • Quick Reference Sheet
Isosteric Matching
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  • Quick Reference Sheet
LigPrep
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  • Quick Reference Sheet
PrimeX
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  • Quick Reference Sheet
Residue Scanning
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Found 216 Results
Getting Going with Maestro BioLuminate Video Life Science
Getting Going with Maestro BioLuminate

A free video series introducing the basics of using Maestro Bioluminate.

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Getting Going with Maestro Video Life Science
Getting Going with Maestro

A free video series introducing the basics of using Maestro.

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  • Documentation
Predicitive Tox Documentation

Documentation covering the panel help for Predictive Tox.

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  • Tutorial
Protein Characterization: Part 2

Explore the characterization of bovine β-lactoglobulin proteins across various pH levels by performing and analyzing molecular dynamics simulations.

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  • Tutorial
Learning Path: Cyclic Peptide Modeling

A structured overview of tools and workflows for cyclic peptides in drug discovery.

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  • Tutorial
Handling Non-standard Amino Acids

Design non-standard amino acids (NSAAs), add the NSAAs to database, run and analyze MM-GBSA Residue Scanning incorporating designed NSAAs.

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  • Tutorial
Modeling Blood-Brain Barrier Penetration Using E-sol

Compute energy of solvation (E-sol) values and analyze the results to assess blood-brain barrier (BBB) permeability.

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  • Tutorial
Preparing Cyclic Peptides and Aligning them to a Reference Structure

Prepare cyclic peptides for modeling application using LigPrep and align them to a reference structure using tug_align script.

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  • Tutorial
Peptide Cyclization

Cyclize peptides using macrocyclize.py script via the command line interface and rank-order the cyclized structures using Prime MM-GBSA.

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  • Tutorial
Screening ultra-large libraries with Generative Glide

Screen billion-sized libraries in 24 hours with a generative ML approach.

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  • Tutorial
Protein Characterization: Part 1

Learn a protein characterization workflow: preparing the structure, analyzing surface properties, and performing mixed solvent molecular dynamics.

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  • Tutorial
Introduction to Performing Metadynamics Simulations with Desmond

Perform metadynamics simulations for conformational sampling or mapping potential energy surfaces.

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Additional Resources

Online certification courses

Level up your skill set with hands-on, online molecular modeling courses. These self-paced courses cover a range of scientific topics and include access to Schrödinger software and support.

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Teaching with Schrödinger

Connect your students to industry-leading molecular modeling software through a web-based platform. Incorporate molecular modeling in the classroom.

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Other Resources