- Publication
- Dec 20, 2020
Intense bitterness of molecules: Machine learning for expediting drug discovery
Eitan Margulis, et al. Computational and Structural Biotechnology Journal, 2021, 19, 568-576- Publication
- Oct 20, 2007
Search for Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase Using Chemical Similarity, Molecular Docking, and MM-GB/SA Scoring
Barreiro, et al. J. Chem. Inf. Model., 2007, 47, 2416-2428- Publication
- Apr 3, 2007
Dihydropyridopyrazinones and Dihydropteridinones as Corticotropin-Releasing Factor-1 Receptor Antagonists: Structure-Activity Relationships and Computational Modeling
Dzierba, et al. J. Med. Chem., 2007, 50, 2269-2272- Publication
- Feb 1, 2006
Computer-Aided Design of Non-Nucleoside Inhibitors of HIV-1 Reverse Transcriptase
Jorgensen, et al. Bioorg. Med. Chem. Lett., 2006, 16, 663-667- Publication
- Mar 11, 2006
Solution-Phase Synthesis of a Tricyclic Pyrrole-2-Carboxamide Discovery Library Applying a Stetter-Paal-Knorr Reaction Sequence
Werner, et al. J. Comb. Chem., 2006, 8, 368-380- Publication
- Oct 23, 2004
Influence of Molecular Flexibility and Polar Surface Area Metrics on Oral Bioavailability in the Rat
Lu, et al. J. Med. Chem., 2004, 47, 6104-6107- Publication
- Feb 9, 2004
QSAR Studies of PC-3 Cell Line Inhibition Activity of TSA and SAHA-like Hydroxamic Acids
Wang, et al. Bioorg. Med. Chem. Lett., 2004, 14, 707-711- 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
- Mar 31, 2002
Prediction of Drug Solubility from Structure
Jorgensen, et al. Adv. Drug Deliv. Rev., 2002, 54, 355-366- Publication
- Mar 10, 2000
Prediction of Properties from Simulations: Free Energies of Solvation in Hexadecane, Octanol, and Water
Duffy, et al. J. Am. Chem. Soc., 2000, 122, 2878-88- Publication
- Apr 1, 2014
A Structure-Based Model for Predicting Serum Albumin Binding
Lexa, et al. PLoS ONE, 2014, 9(4), e93323- Publication
- Sep 28, 2014
Discovery of Thienoquinolone Derivatives as Selective and ATP Non-Competitive CDK5/p25 Inhibitors by Structure-Based Virtual Screening
Chatterjee, et al. Bioorg. Med. Chem., 2014, 22, 6409-6421Case Studies
Case Study
Life Science
Materials Science
Case Study
Life Science
Case Study
Life Science
Documentation
- Documentation
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
Event
Life Science
- May 11th-16th, 2025
Display Week 2025
Schrödinger is excited to be participating in the Display Week 2025 conference taking place on May 11th – 16th in San Jose, California.
Event
Materials Science
- May 12th-13th, 2025
Spring Pharmaceutical Synchrotron X-ray Powder Diffraction Workshop
Schrödinger is excited to be participating in the Spring Pharmaceutical Synchrotron X-Ray Powder Diffraction workshop taking place on May 12th – 13th in Lemont, Illinois.
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.
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
- 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, 2025- 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, 2210Quick Reference Sheets
- Quick Reference Sheet
Structure Reliability Report
A one-page guide to understanding the outputs of the Structure Reliability Report.
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
- 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.
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
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