- Publication
- May 1, 2001
A Comparison of Methods for Pharmacophore Generation with the Catalyst Software and their Use for 3D-QSAR: Application to a Set of 4-aminopyridine Thrombin Inhibitors
Greenidge, et al. Mini Rev. Med. Chem., 2001, 1, 79-87- Publication
- Mar 28, 2001
Activation of the C-H bond of Methane by Intermediate Q of Methane Monoozygenase: A Theoretical Study
Gherman, et al. J. Am. Chem. Soc., 2001, 123, 3836-3837- Publication
- Mar 20, 2001
Solvent Models for Protein-Ligand Binding: Comparison of Implicit Solvent Poisson and Surface Generalized Born Models with Explicit Solvent Simulations
Zhang, et al. J. Comput. Chem., 2001, 22, 591-607- Publication
- Feb 15, 2001
Large Scale Ab Initio Quantum Chemical Calculations on Biological Systems
Friesner, et al. Accounts of Chemical Research, 2001, 34, 351-358- Publication
- Jan 1, 2001
Molecular Modeling of Bifunctional Chelate Peptide Conjugates. 1. Copper and Indium Parameters for the AMBER Force Field
Reichert, et al. Inorg. Chem., 2001, 40, 5223-5230- Publication
- Dec 6, 2000
Hessian-Free Low-Mode Conformational Search for Large-Scale Protein Loop Optimization: Application to c-jun N-Terminal Kinase JNK3
Kolossvary, et al. J. Comp. Chem., 2001, 22, 21-30- Publication
- Dec 1, 2000
Design, Synthesis and Binding Properties of Novel and Selective 5-HT3 and 5-HT4 Receptor Ligands
Modica, et al. Eur. J. Med. Chem., 2000, 35, Erratum: ibid 2001, 36 287-301- Publication
- Nov 14, 2000
A Mixed Quantum Mechanics/Molecular Mechanics (QM/MM) Method for Large-scale Modeling of Chemistry in Protein Environments
Murphy, et al. J. Comp. Chem., 2000, 21, 1442-1457- Publication
- Nov 5, 2000
Protonation states of the chromophore of denatured green fluorescent proteins predicted by ab initio calculations
El Yazal, et al. J. Am. Chem. Soc., 2000, 122, 11411-11415- Publication
- Oct 24, 2000
Design, Synthesis, and Solution Structure of a Pyrrolinone-Based ‘-Turn Peptidomimetic
Smith, et al. J. Am. Chem. Soc., 2000, 122, 11037-11038- Publication
- Jun 6, 2000
Structures of Protonated Arginine Dimer and Bradykinin Investigated by Density Functional Theory: Further Support for Stable Gas-Phase Salt Bridges
Strittmatter, et al. J. Phys. Chem. A., 2000, 104, 6069-6076- Publication
- Jun 5, 2000
Prediction of Drug Solubility from Monte Carlo Simulations
Jorgensen, et al. Bioorg. Med. Chem. Lett., 2000, 10, 1155-8Case Studies
Case Study
Life Science
Materials Science
Case Study
Life Science
Case Study
Life Science
Documentation
- Documentation
LiveDesign Documentation
Information and instruction on how to use Schrödinger’s LiveDesign platform including user manuals, tutorials, cheatsheets, and workflows.
- Documentation
Learning Path: Computational Structure Prediction
A structured overview of tools and workflows for predicting biomacromolecular structures in whole or in part.
Events
Event
Life Science
- Jun 1st-30th, 2025
Educator’s Month Webinars 2025
Join us for a series of live webinar presentations throughout June 2025 from leading educators at top academic institutions, as well as talks by Schrödinger scientists.
Event
Life Science
- Jun 3rd-27th, 2025
Educator’s Month 2025
Throughout the month, join us for webinars, in-person workshops, and an undergraduate student virtual science fair that will highlight the role of computational tools in the classroom and connect you with educators from all over the world.
Event
Materials Science
- Jun 8th-13th, 2025
NAM29
Schrödinger is excited to be participating in the NAM29 conference taking place on June 8th – 13th in Atlanta, Georgia.
Product 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
- May 9, 2025
Efficient long-range machine learning force fields for liquid and materials properties
Weber JL, et al. arXiv, 2025, Preprint- Publication
- Apr 18, 2025
Enabling in-silico Hit Discovery Workflows Targeting RNA with Small Molecules
Chopra, et al. Theoretical and Computational Chemistry, 2025, 1, Preprint- 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
Advanced Structural Queries and SAR Techniques
Learn advanced approaches to structure querying in LiveDesign
- Quick Reference Sheet
Importing Structures from ChemDraw into LiveDesign
Use keyboard shortcuts to import structures from ChemDraw.
- Quick Reference Sheet
Exporting Structures, Plots, and LiveReports in LiveDesign
Compounds, plots, or whole LiveReports can be exported into various file formats.
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
- 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.
Webinar
Life Science
- May 21, 2025
Advancing drug discovery programs with machine learning-enhanced de novo design
In this webinar, we will demonstrate how large-scale de novo design workflows in Schrödinger’s AutoDesigner, combined with rigorous free energy-based scoring methods, have been applied to several recent programs to overcome critical design challenges.
Webinar
Life Science
Materials Science
- May 14, 2025
Computational insights into polymer excipient selection for amorphous solid dispersions
In this webinar, we will highlight how molecular models can aid our ability to screen through standard polymer excipients for target lists to push into lab testing.
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