- Publication
- Feb 25, 2017
Investigating Protein-Peptide Interactions Using the Schr’dinger Computational Suite
Bhachoo, et al. Methods Mol Biol., 2017, 1561, 235-254
- Publication
- Feb 22, 2017
Computational Tool for Fast In silico Evaluation of hERG K+ Channel Affinity
Chemi, et al. Front. Chem., 2017, 5 (7), 1-9
- Publication
- Feb 15, 2017
Identification of Novel Fluorescent Probes Preventing PrPSc Replication in Prion Diseases
Zaccagnini, et al. European Journal of Medicinal Chemistry, 2017, 127 (15), 859-873
- Publication
- Jan 19, 2017
Acylguanidine Beta Secretase 1 Inhibitors: A Combined Experimental and Free Energy Perturbation Study
Ker’nen, et al. J. Chem. Theory Comput., 2017, 13, 1439-1453
- Publication
- Nov 23, 2016
Accurate Modeling of Scaffold Hopping Transformations in Drug Discovery
Wang, et al. J. Chem. Theory Comput., 2017, 13 (1), 42-54
- Publication
- Nov 8, 2016
Relative Binding Free Energy Calculations Applied to Protein Homology Models
Cappel, et al. J. Chem. Inf. Model., 2016, 56 (12), 2388-2400
- Publication
- Oct 31, 2016
Automated Protocol for Large-Scale Modeling of Gene Expression Data
Hall, et al. J. Chem. Inf. Model., 2016, 56 (11), 2216-2224
- Publication
- Sep 19, 2016
AutoQSAR: An Automated Machine Learning Tool for Best-Practice QSAR Modeling
Dixon, et al. Future Med. Chem., 2016, 8 (15), 1825-1839
- Publication
- Aug 30, 2016
Predicting Binding Affinities for GPCR Ligands Using Free-Energy Perturbation
Lenselink, et al. ACS Omega, 2016, 1, 293-304
- Publication
- Jul 13, 2016
Discovery and Structure Activity Relationships of a Highly Selective Butyrylcholinesterase Inhibitor by Structure-Based Virtual Screening
Dighe, et al. J. Med. Chem., 2016, 59, 7683-7689
- Publication
- May 2, 2016
Simple Predictive Models of Passive Membrane Permeability Incorporating Size-Dependent Membrane-Water Partition
Leung, et al. J. Chem. Inf. Model., 2016, 56(5), 924-929
- Publication
- Apr 22, 2016
WScore: A flexible and accurate treatment of explicit water molecules in ligand−receptor docking
Murphy, et al. J Med Chem, 2016, 59(9), 4364-4384
Webinars
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.
Webinar
Life Science
- Apr 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16回
Accelerating protein degrader discovery: Computational strategies for degrader design and optimization
Webinar
Life Science
Materials Science
- Apr 8, 2025
Accelerating pharmaceutical formulations using machine learning approaches
In this webinar, we will demonstrate how Schrödinger’s integrated ML- and physics-based approaches are transforming pharmaceutical formulation design.
Documentation
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Online Help and Documentation
An online resource of information and instruction on how to use Schrödinger software including user manuals, panel descriptions, installation guides, reference sheets, tutorials, and more.
Documentation
Life Science
Tutorials
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BACE1 Inhibitor Design Using Free Energy Perturbation
Prepare, run, and analyze a free energy perturbation (FEP) simulation for a series of BACE1 inhibitors using FEP+.
- 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
Introduction to MD Simulations with Desmond
Prepare, run, and perform simple analysis on an all-atom MD simulation with Desmond.
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
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
- 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, 2025
- Publication
- Feb 20, 2025
Predicting Resistance to Small Molecule Kinase Inhibitors
Nagarajan, et al. Journal of Chemical Information and Modeling, 2025, Preprint
Case Studies
Case Study
Life Science
Case Study
Life Science
Case Study
Life Science
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
Quick Reference Sheets
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.
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