- 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- Documentation
Learning Path: Computational Target Analysis
A structured overview of tools and workflows for analyzing and understanding the behavior of target proteins.
- Publication
- May 13, 2022
Structure-based assessment and druggability classification of protein-protein interaction sites
Lara Alzyoud, et al. Scientific Reports, 2023, 12, 7975- 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
- Jun 19, 2019
Small-molecule targeting of MUSASHI RNA-binding activity in acute myeloid leukemia
Minuesa, et al. Nature Communications, 2019, 10, 2691 (2019)- Publication
- Sep 22, 2014
Mechanistic and Computational Studies of the Reductive Half-Reaction of Tyrosine to Phenylalanine Active Site Variants of d-Arginine Dehydrogenase
Gannavaram, et al. Biochemistry, 2014, 53(41), 6574-6583- Publication
- Jul 8, 2014
A Computational Approach to Enzyme Design: Predicting ‘-Aminotransferase Catalytic Activity Using Docking and MM-GBSA Scoring
Sirin, et al. J. Chem. Inf. Model., 2014, 54(8), 2334-2346- Publication
- Jun 26, 2013
Improved docking of polypeptides with Glide
Tubert-Brohman, et al. J. Chem. Inf. Model., 2013, 53(7), 1689-1699- Publication
- Jan 20, 2009
Identifying and characterizing binding sites and assessing druggability
Halgren, et al. J. Chem. Inf. Model., 2009, 49, 377-389- Publication
- Oct 9, 2008
Driving forces for ligand migration in the leucine transporter
Jorgensen, et al. Chem. Biol. Drug Des, 2008, 72, 265-272- Publication
- Mar 12, 2007
New method for fast and accurate binding-site identification and analysis
Halgren, et al. Chem. Biol. Drug Des., 2007, 69, 146-148Case Studies
Case Study
Life Science
Materials Science
Case Study
Life Science
Case Study
Life Science
Documentation
- Documentation
Learning Path: Computational Structure Prediction
A structured overview of tools and workflows for predicting biomacromolecular structures in whole or in part.
- Documentation
Learning Path: Virtual Screening
A structured overview of how to construct a virtual screening pipeline.
Events
Event
Life Science
- Sep 15th-17th, 2025
US User Group Meeting 2025
Schrödinger is excited to host the US User Group Meeting (UGM) at the Newport Harbor Island Resort in Newport, Rhode Island, from September 15-17, 2025.
Event
Materials Science
- Jul 23, 2025
Schrödinger User Group Meeting – Materials Science Japan 2025 Part 3
Formulation and cosmeticsをテーマに､最新機能､応用事例､今後の展望などをご紹介します。User Group Meeting (UGM)
Event
Life Science
- Jul 2nd-4th, 2025
RICT 2025
Schrödinger is excited to be participating in the RICT – 59th International Conference on Medicinal Chemistry conference taking place on July 2nd – 4th in Orléans, France.
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
Life Science
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.
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
Structure Reliability Report
A one-page guide to understanding the outputs of the Structure Reliability Report.
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
- 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.
Webinar
Life Science
- May 14, 2025
MAY 14, 2025 | Schrödinger デジタル創薬セミナー17 | Schrödinger’s approach to physics-based antibody analysis and design
Schrödinger’s approach to physics-based antibody analysis and design
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