- Publication
- Dec 17, 2003
Prediction of in vitro metabolic stability of calcitriol analogs by QSAR
Jensen, et al. J. Comput. Aided Mol. Des., 2003, 17, 849-859- Publication
- Oct 28, 2003
Theoretical Study of Cisplatin Binding to Purine Bases: Why Does Cisplatin Prefer Guanine over Adenine as Substrate?
Baik, et al. J. Am. Chem. Soc., 2003, 125, 14082-14092- Publication
- Sep 9, 2003
Structure and Dynamics of the Lantibiotic Mutacin 1140
Smith, et al. Biochemistry, 2003, 42, 10372-10384- Publication
- Sep 9, 2003
Three-Dimensional Structure and Dynamics of Wine Tannin-Saliva Protein Complexes. A Multitechnique Approach
Simon, et al. Biochemistry, 2003, 42, 10385-10395- Publication
- Aug 27, 2003
Development and Characterization of Nonpeptidic Small Molecule Inhibitors of the XIAP/Caspase-3 Interaction
Wu, et al. Chemistry & Biology, 2003, 10, 759-767- Publication
- Aug 17, 2003
3D-QSAR and Docking Studies on 4-Anilinoquinazoline and 4-Anilinoquinoline Epidermal Growth Factor Receptor (EGFR) Tyrosine Kinase Inhibitors
Assefa, et al. J. Comput.-Aided Mol. Des., 2004, 17, 475-493- 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, 2074-2082Case Studies
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Life Science
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Life Science
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Documentation
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Learning Path: Computational Structure Prediction
A structured overview of tools and workflows for predicting biomacromolecular structures in whole or in part.
- Documentation
Learning Path: Virtual Screening
A structured overview of how to construct a virtual screening pipeline.
Events
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Materials Science
- Apr 27, 2025
Innovate big, think “small”: Optimizing formulations at the molecular level with physics-powered AI
Join us for this two-hour workshop on the practical applications of molecular scale, physics-informed AI for research scientists.
Event
Materials Science
- Apr 27th-30th, 2025
2025 AOCS Annual Meeting & Expo
Schrödinger is excited to be participating in the 2025 AOCS Annual Meeting & Expo conference taking place on April 27th – 30th in Portland, Oregon.
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Materials Science
- May 2, 2025
Digital Formulation: Shaping the Future of Sustainable Medicines Manufacturing
Schrödinger is excited to be participating in the Mesox Symposium taking place on May 2nd in Birmingham, United Kingdom.
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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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
- 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
- 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, 2025Quick Reference Sheets
Tutorials
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Structure-Based Virtual Screening using Glide
Prepare receptor grids for docking, dock molecules and examine the docked poses
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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
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.
Webinar
Life Science
- May 14, 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17回
Enabling cryoEM structures for drug discovery with the Schrödinger Suite
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.
White Papers
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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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