- Publication
- Aug 13, 2003
Synthesis and SAR of Thrombin Inhibitors Incorporating a Novel 4-Amino-Morpholinone Scaffold: Analysis of X-ray Crystal Structure of Enzyme Inhibitor Complex
Nilsson, et al. J. Med. Chem., 2003, 46, 3985-4001- Publication
- Aug 12, 2003
Synthesis and Discovery of Macrocyclic Polyoxygenated Bis-7-azaindolylmaleimides as a Novel Series of Potent and Highly Selective Glycogen Synthase Kinase-3 Inhibitors
Kuo, et al. J. Med. Chem., 2003, 46, 4021-4031- Publication
- Jul 1, 2003
Molecular Descriptors Influencing Melting Point and Their Role in Classification of Solid Drugs
Bergstrom, et al. J. Chem. Inf. Comput. Sci., 2003, 43, 1177-1185- Publication
- May 17, 2003
Mechanistic Studies on the Hydroxylation of Methane by Methane Monooxygenase
Baik, et al. Chemical Reviews, 2003, 103, 2385-2419- Publication
- May 1, 2003
Action of HCl on 3-hydroxypyrazolo(iso)quinolines to give 1-chloropyrazoles: evidence for an addition-elimination mechanism by ab initio calculations in gas phase and water
Greenwood, et al. Theor. Chem. Acc., 2003, 109, 200-205- Publication
- Apr 26, 2003
Calculation of the Binding Affinity of ‘-Secretase Inhibitors Using the Linear Interaction Energy Method
Tounge, et al. J. Med. Chem., 2003, 46, 2074-2082- Publication
- Apr 10, 2003
Generation of Ligand Conformations in Continuum Solvent Consistent with Protein Active Site Topology: Application to Thromb
Greenidge, et al. J. Med. Chem., 2003, 46, 1293-1305- Publication
- Apr 4, 2003
Design, Synthesis, and Pharmacology of a Highly Subtype-Selective GluR1/2 Agonist, (RS)-2-Amino-3-(4-chloro-3-hydroxy-5-isoxazolyl)propionic Acid (Cl-HIBO)
Bjerrum, et al. J. Med. Chem., 2003, 46, 2246-2249- Publication
- Apr 3, 2003
How Iron-containing Proteins Control Dioxygen Chemistry: A Detailed Atomic Level Description via Accurate Quantum Chemical and Mixed Quantum Mechanics/Molecular Mechanics Calculations
Friesner, et al. Coordination Chemistry Reviews, 2003, 238-239, 267-290- Publication
- Mar 27, 2003
Peripheral Heme Substituents Control the Hydrogen-Atom Abstraction Chemistry in Cytochromes P450
Guallar, et al. Proc. Nat. Acad. Sci. USA, 2003, 100, 6998-7002- Publication
- Mar 11, 2003
Reversible Dioxygen Binding to Hemerythrin
Wirstam, et al. J. Am. Chem. Soc., 2003, 125, 3980-3987- Publication
- Mar 6, 2003
(S)-2-Amino-3-(3-hydroxy-7,8-dihydro-6H-cyclohepta[d]isoxazol-4-yl) propionic Acid, a Potent and Selective Agonist at the GluR5 Subtype of Ionotropic Glutamate Receptors. Synthesis, Modeling, and Molecular Pharmacology
Brehm, et al. J. Med. Chem., 2003, 46, 1350-1358Case Studies
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Materials Science
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Documentation
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Formula Column Examples
Explore formula column examples that allow you to calculate, analyze, and transform data using custom expressions and built-in functions.
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Freeform Column Examples
Explore Freeform column examples that empower flexible workflows, and real-time collaboration.
Events
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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 13th – Jul 16th, 2025
IFT First Annual Event and Expo 2025
Schrödinger is excited to be participating in the IFT First Annual Event and Expo 2025 conference taking place on June 13th – 16th in Chicago, Illinois.
Product Videos
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Life Science
Getting Going with Maestro BioLuminate
A free video series introducing the basics of using Maestro Bioluminate.
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- 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
- 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
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
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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
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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
- Jun 11, 2025
Educator’s Month: Targeted Protein Degradation Goes to School: From Bench to Browser with DEGRADATOR
In this talk, I will take you behind the scenes of DEGRADATOR (https://degradator-game.com), the first educational computer game designed to teach students about the ubiquitin-proteasome system and innovative targeted protein degradation therapies, such as PROTACs.
Webinar
Life Science
- Jun 9, 2025
Educator’s Month: Drug discovery in the classroom
In this webinar, we’ll discuss the growing significance of in silico protein-ligand docking underscores its importance as a requisite skill for graduating biochemists.
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.
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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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