- Publication
- Dec 12, 2024
Discovery of a novel mutant-selective epidermal growth factor receptor inhibitor using an in silico enabled drug discovery platform
Igawa H, et al. J. Med. Chem., 2024, 67, 24, 21811–21840- Publication
- Dec 10, 2024
Calculating apparent pKa values of ionizable lipids in lipid nanoparticles
Hamilton, et al. Molecular Pharmaceutics, 2024- Publication
- Oct 24, 2024
The Discovery of MORF-627, a Highly Selective Conformationally-Biased Zwitterionic Integrin αvβ6 Inhibitor for Fibrosis
Harrison BA, et al. Journal of Medicinal Chemistry, 2024- Publication
- Oct 3, 2024
AutoDesigner – Core Design, a De Novo Design Algorithm for Chemical Scaffolds: Application to the Design and Synthesis of Novel Selective Wee1 Inhibitors
Bos P, et al. J. Chem. Inf. Model., 2024- Publication
- Oct 2, 2024
Predicting the Release Mechanism of Amorphous Solid Dispersions: A Combination of Thermodynamic Modeling and In Silico Molecular Simulation
Walter, et al. Pharmaceutics, 2024, 16(10), 1292- Publication
- Sep 27, 2024
A method for treating significant conformational changes in alchemical free energy simulations of protein–ligand binding
Liao J, et al. J. Chem. Theory Comput., 2024, 20, 19, 8609–8623- Publication
- Aug 23, 2024
Novel druggable space in human KRAS G13D discovered using structural bioinformatics and a P-loop targeting monoclonal antibody
Jungholm O et al., Scientific Reports, 2024, 14(1), 19656- Publication
- Aug 20, 2024
Harnessing free energy calculations to achieve kinome-wide selectivity in drug discovery campaigns: Wee1 case study
Knight J, et al. ChemRxiv, 2024, Preprint- Publication
- Aug 15, 2024
Robust prediction of relative binding energies for protein–protein complex mutations using free energy perturbation calculations
Sampson, et al. Journal of Molecular Biology, 2024, 436, 16, 168640- Publication
- Aug 15, 2024
Coarse-grained simulation of mRNA-loaded lipid nanoparticle self-assembly
Grzetic, et al. Molecular Pharmaceutics, 2024, 21, 9, 4747–4753- Publication
- Aug 13, 2024
OPLS5: Addition of polarizability and improved treatment of metals
Damm, et al. ChemRxiv, 2024- Publication
- Aug 2, 2024
Quantum chemical package Jaguar: A survey of recent developments and unique features
Cao, et al. The Journal of Chemical Physics, 2024, 161(5), 052502Case Studies
Case Study
Life Science
Materials Science
Case Study
Life Science
Case Study
Life Science
Documentation
- 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.
- Documentation
Shape Screening
A ligand-based workflow for efficiently screening ultra-large purchasable or synthesizable compound libraries.
Events
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)
Webinar
Life Science
- Jul 30, 2025
In silico cryptic binding site detection and prioritization
In this webinar, we will introduce a novel computational workflow that integrates mixed solvent molecular dynamics (MxMD) with SiteMap to reveal and identify cryptic binding sites.
Webinar
Materials Science
- Aug 6, 2025
Advancing machine learning force fields for materials science applications
In this webinar, we will introduce Schrödinger’s state-of-the-art MLFF architecture, called Message Passing Network with Iterative Charge Equilibration (MPNICE), which incorporates explicit electrostatics for accurate charge representations.
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
- Jul 8, 2025
Enabling in-silico Hit Discovery Workflows Targeting RNA with Small Molecules
Chopra, et al. J Chem Inf Model, 2025, 1, 40626899- Publication
- Jun 5, 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- 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
- Jul 30, 2025
In silico cryptic binding site detection and prioritization
In this webinar, we will introduce a novel computational workflow that integrates mixed solvent molecular dynamics (MxMD) with SiteMap to reveal and identify cryptic binding sites.
Webinar
Life Science
- Jul 16, 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18回
Enabling cryoEM structures for drug discovery with the Schrödinger Suite
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.
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