- Publication
- Feb 14, 2020
Novel, Self-Assembling Dimeric Inhibitors of Human ‘ Tryptase
Giardina, et al. J. Med. Chem., 2020, 63(6), 3004-3027
- Publication
- Feb 10, 2020
Combining Cloud-Based Free-Energy Calculations, Synthetically Aware Enumerations, and Goal-Directed Generative Machine Learning for Rapid Large-Scale Chemical Exploration and Optimization
Ghanakota, et al. ChemRxiv, 2020, Preprint, xx-xx
- Publication
- Jan 30, 2020
GemSpot: A Pipeline for Robust Modeling of Ligands into CryoEM Maps
Robertson, et al. bioRxiv, 2019, 750778, Preprint
- Publication
- Jan 27, 2020
Impact of Different Automated Binding Pose Generation Approaches on Relative Binding Free Energy Simulations
Cappel, et al. J. Chem. Inf. Model., 2020, 60 (3), 1432-1444
- Publication
- Jan 22, 2020
Clobetasol Propionate Is a Heme-Mediated Selective Inhibitor of Human Cytochrome P450 3A5
Wright, et al. J. Med. Chem., 2020, 63 (3), 1415-1433
- Publication
- Dec 2, 2019
Advancing Therapeutic Protein Discovery and Development through Comprehensive Computational and Biophysical Characterization
Gentiluomo, et al. Mol. Pharmaceutics, 2020, 17(2), 426-440
- Publication
- Nov 14, 2019
A Free Energy Perturbation Approach to Estimate the Intrinsic Solubilities of Drug-like Small Molecules
Mondal, et al. ChemRxiv., 2020, preprint, https://doi.org/10.26434/chemrxiv.10263077.v1
- Publication
- Nov 5, 2019
An engineered antibody fragment targeting mutant β-catenin via major histocompatibility complex I neoantigen presentation
Miller, et al. J Biol Chem, 2019, 294(50), 19322-19334
- Publication
- Nov 1, 2019
Molecular simulation driven experiment for formulation of fixed dose combination of Darunavir and Ritonavir as anti-HIV nanosuspension
Mehta, et al. Journal of Molecular Liquids, 2019, 293, 111469
- Publication
- Aug 30, 2019
AggScore: Prediction of aggregation-prone regions in proteins based on the distribution of surface patches
Sankar, et al. Proteins, 2018, 86(11), 1147-1156
- Publication
- Aug 12, 2019
Reaction-based Enumeration, Active Learning, and Free Energy Calculations to Rapidly Explore Synthetically Tractable Chemical Space and Optimize Potency of Cyclin Dependent Kinase 2 Inhibitors
Konze, et al. J. Chem. Inf. Model., 2019, 59, 9, 3782-3793
- Publication
- Aug 9, 2019
Protein-Ligand Binding Free Energy Calculations with FEP+
Wang, et al. Biomolecular Simulations, 2019, 2022, 201-232
Events
Event
Life Science
- Oct 8, 2026
BioTechX 2026
Schrödinger is excited to be participating in the BioTechX conference taking place on October 6th – 8th in Basel, Switzerland.
Event
Materials Science
- Oct 12th-15th, 2026
The Battery Show 2026
Schrödinger is excited to be participating in the The Battery Show 2026 conference taking place on October 12th – 15th in Detroit, Michigan.
Event
Life Science
- Oct 12, 2026
Accelerating Biologics Discovery: An End-to-End Workflow with BioLuminate and LiveDesign
We are inviting you to join us in an interactive and free-of-charge session on Monday, October 12th at Pullman Basel Europe in Basel for our “Accelerating Biologics Discovery: An End-to-End Workflow with BioLuminate and LiveDesign” event.
Webinars
Webinar
Life Science
- Oct 22, 2026
Advanced chemical space exploration for the discovery of mutant-selective EGFR inhibitors
In this webinar, Schrödinger’s medicinal and computational chemists will show how they tackled the EGFR triple-mutant problem by coupling industry-leading free energy perturbation technology (FEP+) with de novo design workflows to effectively explore novel chemical space and identify reversible inhibitor scaffolds.
Webinar
Life Science
- Nov 5, 2026
Schrödinger デジタル創薬セミナー~計算化学がもたらす創薬プロセスの変貌~第25回
Schrödingerの計算化学プラットフォームによるタンパク質設計技術の紹介と、課題対応・開発加速への活用法を詳しく解説します。
Webinar
Life Science
Materials Science
- Sep 23, 2026
Bunsen: Where Validated Scientific Workflows Meet Agentic AI
Join Schrödinger CTO Pat Lorton for an introduction to Bunsen. Pat will share how Bunsen allows researchers to set up, run, and troubleshoot multi-stage workflows without command-line friction or manual setup.
Tutorials
- Tutorial
Structure-Based Virtual Screening using Glide
Prepare receptor grids for docking, dock molecules and examine the docked poses.
- Tutorial
Ligand Binding Pose Generation for FEP+
Generate starting poses for FEP simulations for a series of BACE1 inhibitors using core constrained docking.
- Tutorial
Homology Modeling of Protein-Ligand Binding Sites with IFD-MD
Create a homology model of TYK2 from JAK3 and including a bound ligand. Compare this model with the crystal structure for TYK2 bound to 4GIH.
Training Videos
Video
Life Science
Getting Going with Maestro BioLuminate
A free video series introducing the basics of using Maestro Bioluminate.
Video
Life Science
- Tutorial
- Video
The LiveDesign Assistant
Learn how to build and adjust coloring rules, create Freeform and Formula columns, and plot data using the LiveDesign Assistant.
Publications
- Publication
- May 8, 2026
Discovery of 2H-Pyrrolo[3,4-c]pyridin-3-one Derivatives as Type-III c-MET Inhibitors Enabled by Free-Energy Perturbation CalculationsCl
Therrien, et al. ACS Medicinal Chemistry Letters, 2026
- Publication
- Apr 8, 2026
Structure-Based Discovery of Imidazo[4,5-c]pyridine SARM1 Modulators Showing Paradoxical Activation
Albanese, et al. Journal of Medicinal Chemistry, 2026, 69(8), 9521–9536
- Publication
- Mar 21, 2026
Structure-Based Calculation of Excipient Effects on the Viscosity of Concentrated Antibody Solutions
Shelley, et al. mAbs, 2026, 18(1)
Case Studies
Case Study
Life Science
Materials Science
Case Study
Life Science
Case Study
Life Science
White Papers
White Paper
Life Science
- Jan 29, 2026
FEP+ Pose Builder — maximizing utility and productivity in FEP simulations
FEP+ Pose Builder is a methodological advancement introduced as an integrated feature to drastically enhance accessibility, user-friendliness, and productivity within the FEP+ pipeline.
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
Quick Reference Sheets
- Quick Reference Sheet
Force Field Builder
A one-page guide to calculate missing torsion parameters for ligands using the Force Field Builder panel.
- Quick Reference Sheet
Ligand Interaction Diagram
A one-page guide to using the Ligand Interaction Diagram for examining ligand-receptor interactions.
- Quick Reference Sheet
GlideMap
A one-page guide to using the GlideMap GUI for ligand placement guided by experimental density.
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