- Publication
- Sep 17, 2025
Accurate hydration free energy calculations for diverse organic molecules with a machine learning force field
Xie, et al. ChemRxiv, 2025, 1, Preprint- Publication
- Sep 12, 2025
Towards better structural models from cryo-electron microscopy data with physics-based methods
Selcuk HB, et al. FEBS Lett, 2025- Publication
- Aug 27, 2025
Knowledge and structure-based drug design of 15-PGDH inhibitors
Dodda LS, et al. J. Med. Chem., 2025, 68(17), 18436–18462- Publication
- Aug 26, 2025
Harnessing free energy calculations to achieve kinome-wide selectivity in drug discovery campaigns: Wee1 case study
Knight J, et al. Nature Communications, 2025, 16, 7962- Publication
- Aug 19, 2025
Redefining druggable targets with artificial intelligence
Akinsanya, et al. Nature Biotechnology, 2025, 43, 1416-1418- Publication
- Aug 8, 2025
Optimizing drug design by merging generative AI with a physics-based active learning framework
Filella-Merce I, et al. Commun Chem, 2025, 8 , 238- Publication
- Jul 23, 2025
NNMT inhibition in cancer-associated fibroblasts restores antitumour immunity
Heide, et al. Nature, 2025, 645, 1051-1059- Publication
- Jul 15, 2025
STX-721, a Covalent EGFR/HER2 Exon 20 Inhibitor, Utilizes Exon 20–Mutant Dynamic Protein States and Achieves Unique Mutant Selectivity Across Human Cancer Models
Pagliarini, et al. Translational Cancer Mechanisms and Therapy, 2025, 31(14)- Publication
- Jul 11, 2025
ToxBench: A Binding Affinity Prediction Benchmark with AB-FEP-Calculated Labels for Human Estrogen Receptor Alpha
Liu, et al. Arxiv, 2025, Preprint- Publication
- Jul 8, 2025
Enabling in-silico Hit Discovery Workflows Targeting RNA with Small Molecules
Chopra, et al. J Chem Inf Model, 2025, 65(14), 7393–7398- Publication
- May 20, 2025
Computational Hit Finding: An Industry Perspective
Gkeka, et al. Journal of Medicinal Chemistry, 2025, 68(11), 10507-10519- 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, 2025Case Studies
Case Study
Life Science
Materials Science
Case Study
Life Science
Case Study
Life Science
Documentation
- Documentation
Learning Path: Oligonucleotide Modeling
A structured overview of tools and workflows for nucleic acids in drug discovery.
- Documentation
WaterMap
Efficiently converged MD simulations are run with explicit water molecules, and resultant trajectories are analyzed to cluster hydration sites.
- Documentation
SiteMap
Identify binding sites, including allosteric binding sites and protein-protein interfaces, and evaluate their druggability.
Events
Event
Materials Science
- Oct 12th-16th, 2025
248th ECS Meeting
Schrödinger is excited to be participating in the 248th ECS Meeting taking place on October 12th – 16th in Chicago, Illinois.
Event
Life Science
- Oct 14th-15th, 2025
What Drug Hunters need to know about Computational Chemistry 2025
Schrödinger is excited to be participating in the What Drug Hunters need to know about Computational Chemistry 2025 conference taking place on October 14th – 15th in London, United Kingdom.
Webinar
Materials Science
- Oct 15, 2025
難溶性薬物の放出メカニズムを解明する – ASD研究の新たなアプローチModelling amorphous solid dispersion (ASD) release mechanisms
AbbVie と Schrödinger のエキスパートが、ASDにおける薬物放出やLoss of Release のメカニズムを、熱力学モデリング・分子シミュレーション・実験研究 を組み合わせた最新の研究成果を基に解説します。
Training 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
- Sep 17, 2025
Accurate hydration free energy calculations for diverse organic molecules with a machine learning force field
Xie, et al. ChemRxiv, 2025, 1, Preprint- Publication
- Sep 12, 2025
Towards better structural models from cryo-electron microscopy data with physics-based methods
Selcuk HB, et al. FEBS Lett, 2025- Publication
- Aug 27, 2025
Knowledge and structure-based drug design of 15-PGDH inhibitors
Dodda LS, et al. J. Med. Chem., 2025, 68(17), 18436–18462Quick Reference Sheets
- Quick Reference Sheet
GlideMap
A one-page guide to using the GlideMap GUI for ligand placement guided by experimental density.
- 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.
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
- Oct 31, 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20回
In silico cryptic binding site detection and prioritization
Webinar
Life Science
- Oct 8, 2025
Structure-based discovery of highly potent dihydroorotate dehydrogenase inhibitors for once-monthly malaria chemoprevention
In this webinar, Zhe Nie, medicinal chemist and project leader at Schrödinger, and Margaret Phillips, professor at UT Southwestern Medical School, Dallas, share in conversation how their teams worked collaboratively towards the discovery of novel DHODH inhibitors.
Webinar
Life Science
- Sep 24, 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19回
Computational strategies for discovering and optimizing RNA- and DNA-targeting 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