- Publication
- Oct 12, 2018
Modeling the value of predictive affinity scoring in preclinical drug discovery
Abel, et al. Curr Opin Struct Biol., 2018, DOI: 10.1016/j.sbi.2018.09.002
- Publication
- Jul 19, 2018
Conformational Free Energy Changes via an Alchemical Path without Reaction Coordinates
He, et al. J. Phys. Chem. Lett., 2018, 9 (15), 4428-4435
- Publication
- Jun 10, 2018
Antibody Affinity Maturation by Computational Design
Kuroda, et al. Methods Mol Biol, 2018, 15-34
- Publication
- Apr 26, 2018
High throughput evaluation of macrocyclization strategies for conformer stabilization
Sindhikara, et al. Nature, Scientific Reports, 2018, 8 (6585), doi:10.1038/s41598-018-24766-5
- Publication
- Apr 20, 2018
Prediction of Accurate Binding Modes Using Combination of Classical and Accelerated Molecular Dynamics and Free-Energy Perturbation Calculations: An Application to Toxicity Studies
Fratev, et al. ACS Omega, 2018, 3(4), 4357-4371
- Publication
- Mar 20, 2018
Predicting Binding Free Energies of PDE2 Inhibitors. The Difficulties of Protein Conformation
P’rez-Benito, et al. Nature, Scientific Reports, 2018, 8 (4883), doi:10.1038/s41598-018-23039-5
- Publication
- Mar 14, 2018
Rapid assessment of conformational preferences in biaryl and aryl carbonyl fragments
Sanfeliciano, et al. PLOS ONE, 2018, 13 (3), e0192974
- Publication
- Mar 8, 2018
In silico Predicted Glucose-1-phosphate Uridylyltransferase (GalU) Inhibitors Block a Key Pathway Required for Listeria Virulence
Kuenemann, et al. Mol. Inf., 2018, 37, 1800004
- Publication
- Feb 28, 2018
Shedding Light on Important Waters for Drug Design: Simulations versus Grid-Based Methods
Bucher, et al. J. Chem. Inf. Model., 2018, Article ASAP, DOI: 10.1021/acs.jcim.7b00642
- Publication
- Feb 23, 2018
Cheminformatics Analysis of Dynamic WNK-InhibitorInteractions
Kuenemann, et al. Mol. Inf., 2018, Article ASAP, DOI: 10.1002/minf.201700138
- Publication
- Feb 8, 2018
Empirical Conversion of pKa Values between Different Solvents and Interpretation of the Parameters: Application to Water, Acetonitrile, Dimethyl Sulfoxide, and Methanol
Rossini, et al. ACS Omega, 2018, 3 (2), 1653-1662
- Publication
- Jan 22, 2018
Weighted Averaging Scheme and Local Atomic Descriptor for pKa Prediction Based on Density Functional Theory
Yu, et al. J. Chem. Inf. Model., 2018, 58 (2), 271-286
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