- 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.
- Publication
- Nov 4, 2020
Toward in vivo-relevant hERG safety assessment and mitigation strategies based on relationships between non-equilibrium blocker binding, three-dimensional channel-blocker interactions, dynamic occupancy, dynamic exposure, and cellular arrhythmia
Wan, et al. BioRxiv, 2020, Preprint, XXX-XXX- Publication
- May 9, 2017
A Comparison of Quantum and Molecular Mechanical Methods to Estimate Strain Energy in Drug-like Fragments
Sellers, et al. J. Chem. Inf. Model., 2017, 57 (6), 1265-1275- Publication
- Feb 25, 2017
Investigating Protein-Peptide Interactions Using the Schr’dinger Computational Suite
Bhachoo, et al. Methods Mol Biol., 2017, 1561, 235-254- Publication
- Mar 14, 2016
Towards Understanding the Unbound State of Drug Compounds: Implications for the Intramolecular Reorganization Energy Upon Binding
Foloppe, et al. Bioorg. Med. Chem., 2016, (16), 30172-9- Publication
- Sep 18, 2014
Macrocycle Conformational Sampling with MacroModel
Watts, et al. J. Chem. Inf. Model., 2014, 54(10), 2680-2696- Publication
- Jul 1, 2013
3D-QSAR using pharmacophore-based alignment and virtual screening for discovery of novel MCF-7 cell line inhibitors
Brogi, et al. Eur. J. Med. Chem., 2013, 67, 344-351- Publication
- Jun 26, 2013
Improved docking of polypeptides with Glide
Tubert-Brohman, et al. J. Chem. Inf. Model., 2013, 53(7), 1689-1699- Publication
- Jul 15, 2010
1H-1,2,3-Triazol-1-yl thiodigalactoside derivatives as high affinity galectin-3 inhibitors
Salameh, et al. Bioorg. Med. Chem. Lett., 2010, 18, 5367-5378- Publication
- Apr 15, 2010
Amide-based inhibitors of p38′ MAP kinase. Part 1: Discovery of novel N-pyridyl amide lead molecules
Luedtke, et al. Bioorg. Med. Chem. Lett., 2010, 20, 2556-2559- Publication
- Feb 1, 2010
Thyrotropin-releasing hormone and its receptors–a hypothesis for binding and receptor activation
Engel, et al. Pharmacol. Ther., 2007, 113, 410-419- Publication
- Nov 2, 2009
Molecular tweezers for enantiodiscrimination in NMR: Di-(R,R)-1-[10-(1-hydroxy-2,2,2-trifluoroethyl)-9-anthryl]-2,2,2-trifluoroethyl benzenedicarboxylates
Gil, et al. Chirality, 2010, 22, 548-556Case Studies
Case Study
Life Science
Materials Science
Case Study
Life Science
Case Study
Life Science
Documentation
- Documentation
Formula Column Examples
Explore formula column examples that allow you to calculate, analyze, and transform data using custom expressions and built-in functions.
- Documentation
Freeform Column Examples
Explore Freeform column examples that empower flexible workflows, and real-time collaboration.
Events
Event
Life Science
- Jun 1st-30th, 2025
Educator’s Month Webinars 2025
Join us for a series of live webinar presentations throughout June 2025 from leading educators at top academic institutions, as well as talks by Schrödinger scientists.
Event
Life Science
- Jun 3rd-27th, 2025
Educator’s Month 2025
Throughout the month, join us for webinars, in-person workshops, and an undergraduate student virtual science fair that will highlight the role of computational tools in the classroom and connect you with educators from all over the world.
Event
Materials Science
- Jun 13, 2025
NAM29
Schrödinger is excited to be participating in the NAM29 conference taking place on June 8th – 13th in Atlanta, Georgia.
Product Videos
Video
Life Science
Getting Going with Maestro BioLuminate
A free video series introducing the basics of using Maestro Bioluminate.
Video
Life Science
- Video
Introducing Ligand Designer
An overview of the LigandDesigner workflow, Editing in 2D and 3D, using display options and overlays, and accessing the Admin Panel.
Publications
- Publication
- May 9, 2025
Efficient long-range machine learning force fields for liquid and materials properties
Weber JL, et al. arXiv, 2025, Preprint- Publication
- Apr 18, 2025
Enabling in-silico Hit Discovery Workflows Targeting RNA with Small Molecules
Chopra, et al. Theoretical and Computational Chemistry, 2025, 1, Preprint- Publication
- Apr 17, 2025
Active Learning FEP: Impact on Performance of AL Protocol and Chemical Diversity
Lonsdale, et al. Journal of Chemical Theory and Computation, 2025Quick Reference Sheets
- Quick Reference Sheet
Synthesis Queue LiveReport
Use Freeform columns to track the status of compounds in a synthesis queue.
- Quick Reference Sheet
Modeling Queue LiveReport
Learn how to use Freeform columns and an Auto-Update Search to create compound progression workflows.
- Quick Reference Sheet
Group Meeting LiveReport
Develop a workflow to allow individuals to triage ideas for group discussion and decision making.
Tutorials
- Tutorial
Structure-Based Virtual Screening using Glide
Prepare receptor grids for docking, dock molecules and examine the docked poses.
- Tutorial
Ligand Binding Pose Prediction for FEP+ using Core-Constrained Docking
Generate starting poses for FEP simulations for a series of BACE1 inhibitors using core constrained docking.
- Tutorial
Antibody Visualization and Modeling in BioLuminate
Visualize, build, and evaluate antibody models, analyze an antibody for various characteristics, dock an antigen to an antibody.
Webinars
Webinar
Life Science
- Jun 25, 2025
How to find a druggable target: A computational perspective
Join us in this beginner-friendly webinar that will introduce you to strategies and best-in-class tools for identifying druggable, technology-enabled targets.
Webinar
Life Science
- May 21, 2025
Advancing drug discovery programs with machine learning-enhanced de novo design
In this webinar, we will demonstrate how large-scale de novo design workflows in Schrödinger’s AutoDesigner, combined with rigorous free energy-based scoring methods, have been applied to several recent programs to overcome critical design challenges.
Webinar
Life Science
Materials Science
- May 14, 2025
Computational insights into polymer excipient selection for amorphous solid dispersions
In this webinar, we will highlight how molecular models can aid our ability to screen through standard polymer excipients for target lists to push into lab testing.
White Papers
White Paper
Life Science
- Oct 29, 2024
20 Years of Glide: A Legacy of Docking Innovation and the Next Frontier with Glide WS
Glide has long set the gold standard for commercial molecular docking software due to its robust performance in both binding mode prediction and empirical scoring tasks, ease of use, and tight integration with Schrödinger’s Maestro interface and molecular discovery workflows.
White Paper
Life Science
White Paper
Life Science
Latest insights from Extrapolations blog
With FEP+, “The Experiment is the Limit.”
Over the past century, small molecule drugs have represented the dominant modality in drug research, enabling medical breakthroughs that have saved countless lives.
Tackling Drug Solubility: AbbVie and Schrödinger Collaborate to Advance Accurate Prediction Methods
The complexity and size of drug candidates has grown in recent years as scientists pursue novel targets once considered undruggable.
Blog
Can AlphaFold Models be Used for Structure-Based Drug Design? A Perspective Two Years In
We recently sat down with Edward Miller, Senior Director of Protein Structure Modeling at Schrödinger, to discuss his experience using AlphaFold models for SBDD.
Training & 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.
Free learning resources
Learn how to deploy the technology and best practices of Schrödinger software for your project success. Find training resources, tutorials, quick start guides, videos, and more.
Other Resources