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Small Molecule Drug Discovery

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Getting Started: Get to Know Maestro

Maestro is the graphical user interface (GUI) that is the foundation of the Schrödinger platform. Maestro is the culmination of years of research and development, led by industry-leading experts working closely with our users. Maestro was created to be the user environment that is both intuitive and allows our users to get work done efficiently.

To help you quickly get acquainted with Maestro, we have put together an eight-part series in which we demonstrate and explain the tools. Each fast-paced session includes a recorded webinar and an annotated guide, so you can follow along or practice the exercises on your own.

Maestro Quick Start Guide
Get started with an online step-by-step Quick Start Guide.
Guide View
An Introduction to Maestro
A series of webinars covering the philosophy behind Maestro, and an introduction to its tools.
Webinars View
Getting Going with Maestro
A free video series introducing the basics of using Maestro.
Video Series View

Tutorials

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

A Chemist's Guide to Maestro
Basic Maestro tasks useful for medicinal chemists during idea generation and lead optimization.
Tutorial View
Training and Evaluating ADMET Models with DeepAutoQSAR
Build and test two models for predicting aqueous solubility using a large dataset
Tutorial View
Forming Protein-Ligand Interactions with the Ligand Designer
Form protein-ligand interactions and optimize a hit molecule with the Ligand Designer.
Tutorial View
WaterMap-Guided Lead Optimization with the Ligand Designer
Displace an unstable water an optimize a hit molecule with the Ligand Designer.
Tutorial View
Batch Homology Modeling Using the Multiple Sequence Viewer/Editor
Build multiple homology models using a single template with the MSV.
Tutorial View
Building Homology Models with the Multiple Sequence Viewer/Editor
Build and refine a homology model with the MSV.
Tutorial View
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Online Courses

A range of courses—from beginner (people new to computational tools) to advanced (experienced modelers who are learning the Schrödinger platform)—that integrate videos, tutorials, and hands-on training resources.

Introduction to Molecular Modeling in Drug Discovery
Learn how to apply molecular modeling in small-molecule drug discovery and design.
Online Course View
High-Throughput Virtual Screening for Hit Finding and Evaluation
Learn best practices for using virtual screening of large ligand libraries.
Online Course View

Webinars

Recordings of past online events and presentations. These are typically 30 - 60 minutes long and cover more complex topics and workflows.

An Introduction to Ligand-Based Drug Design
This seminar will introduce the basic concepts of ligand-based drug design and provide attendees with a general...
Webinar View
Combining De Novo Design Techniques with Synthetic Enumeration
What is molecular diversity? A large issue with productively using new de novo design techniques is they suggest...
Webinar View
Large-Scale Ligand-Based Virtual Screening with Dr. Steven Jerome
Over the past few years, there has been a dramatic increase in the sheer number of compounds that can be tested in the...
Webinar View
Hydrogens Matter - A look at modern pKa and tautomer prediction
Tautomers and protomers are omnipresent in biological systems. Protein side chains, natural substrates, or designed...
Webinar View
Space Odysseys: Ways to navigate through very large chemical spaces
There is an ever growing need to explore novel chemical entities with novel IP. The pressure on discovery pipelines has...
Webinar View
An Introduction to Structure-based Drug Design
This seminar will introduce the basic concepts of structure-based drug design and provide attendees with a general...
Webinar View
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Videos

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

Release 2022-1 - New Features
Video View
Release 2022-2 - New Features
Video View
Release 2022-3 - New Features
Video View
Release 2022-4 - New Features
Video View
Simulation Interactions Diagram - Generate Report
Video View
Becoming an Expert in PyMOL: Customization and Scripting
Video View
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Quick Reference Sheets

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

2D Sketcher
Quick Reference Sheet View
Using the Command Line with Schrodinger Platform Cheat Sheet
Quick Reference Sheet View
Protein Preparation Workflow
Quick Reference Sheet View
LigPrep
Quick Reference Sheet View
Absolute Binding Affinity FEP+
Quick Reference Sheet View
GPU Shape
Quick Reference Sheet View
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