- Publication
- Nov 17, 2023
Geometric Deep Learning for Structure-Based Ligand Design
Powers, et al. ACS Central Science, 2023- Publication
- Nov 15, 2023
Structure-Guided Design of a Domain-Selective Bromodomain and Extra Terminal N-Terminal Bromodomain Chemical Probe
Bradley, et al. Journal of Medicinal Chemistry, 2023, 66(23), 15728-15749- Publication
- Nov 9, 2023
Is the Functional Response of a Receptor Determined by the Thermodynamics of Ligand Binding?
Vögele, et al. J. Chem. Theory Comput., 2023, 19(22), 8414–8422- Publication
- Oct 21, 2023
Structural and mechanistic insights into the inhibition of respiratory syncytial virus polymerase by a non-nucleoside inhibitor
Yu, et al. Communications Biology, 2023, 6, 1074- Publication
- Oct 14, 2023
The maximal and current accuracy of rigorous protein-ligand binding free energy calculations
Ross, et al. Communications Chemistry, 2023, 6(222)- Publication
- Sep 28, 2023
Design and Optimization of Novel Competitive, Non-peptidic, SARS-CoV-2 Mpro Inhibitors
Jacobs, et al. ACS Medicinal Chemistry Letters, 2023, 14(10)- Publication
- Sep 8, 2023
Shape-Based Virtual Screening of a Billion-Compound Library Identifies Mycobacterial Lipoamide Dehydrogenase Inhibitors
Michino, et al. ACS Bio & Med Chem Au, 2023- Publication
- Aug 18, 2023
FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning
C’sar de Oliveira, et al. Journal of Chemical Information and Modeling, 2023- Publication
- Jul 10, 2023
Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279
Leit, et al. J. Med. Chem., 2023, 66(15), 10473–10496- Publication
- Jun 21, 2023
Discovery and Optimization of the First ATP Competitive Type-III c-MET Inhibitor
Michaelides, et al. Journal of Medicinal Chemistry, 2023, 66(13), 8782-8807- Publication
- Jun 12, 2023
Atomistic simulations of the Escherichia coli ribosome provide selection criteria for translationally active substrates
Zoe L. Watson, et al. Nature Chemistry, 2023- Publication
- May 11, 2023
Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations
Wei Chen, et al. Journal of Chemical Information and Modeling, 2023Case Studies
Case Study
Life Science
Materials Science
Case Study
Life Science
Case Study
Life Science
Documentation
Documentation
Life Science
- 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
Materials Science
- Apr 27, 2025
Innovate big, think “small”: Optimizing formulations at the molecular level with physics-powered AI
Join us for this two-hour workshop on the practical applications of molecular scale, physics-informed AI for research scientists.
Event
Materials Science
- Apr 27th-30th, 2025
2025 AOCS Annual Meeting & Expo
Schrödinger is excited to be participating in the 2025 AOCS Annual Meeting & Expo conference taking place on April 27th – 30th in Portland, Oregon.
Event
Materials Science
- May 2, 2025
Digital Formulation: Shaping the Future of Sustainable Medicines Manufacturing
Schrödinger is excited to be participating in the Mesox Symposium taking place on May 2nd in Birmingham, United Kingdom.
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
- 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
- Mar 5, 2025
A robust crystal structure prediction method to support small molecule drug development with large scale validation and blind study
Zhou, et al. Nature Communications, 2025, 16, 2210- Publication
- Feb 28, 2025
Exploiting solvent exposed salt-bridge interactions for the discovery of potent inhibitors of SOS1 using free-energy perturbation simulations
Leffler, et al. ACS Medicinal Chemistry Letters, 2025Quick Reference Sheets
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
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
Schrödinger デジタル創薬セミナー: Into the Clinic~計算化学がもたらす創薬プロセスの変貌~第17回
Enabling cryoEM structures for drug discovery with the Schrödinger Suite
Webinar
Life Science
- Apr 23, 2025
Computational strategies for discovering and optimizing RNA- and DNA-targeting molecules
In this webinar, we will showcase how Schrödinger’s advanced computational solutions are enabling accurate and efficient targeting of RNA and DNA systems by small molecules.
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