- Documentation
QikProp
An advanced tool for predicting pharmacokinetic and physicochemical (ADME) properties of small organic molecules based on the full 3D molecular structure.
- 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
- 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, 6409-6421
- Publication
- Apr 1, 2014
A Structure-Based Model for Predicting Serum Albumin Binding
Lexa, et al. PLoS ONE, 2014, 9(4), e93323
- 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
- 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
- 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
- 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
Events
Webinar
Materials Science
- Feb 10, 2026
Physics-driven ML to accelerate the design of layered multicomponent electronic devices
Schrödinger has developed a machine learning (ML) framework that enables users to predict key performance metrics of multilayered electronic devices from simple, intuitive descriptions of their architecture and operating conditions.
Webinar
Life Science
- Feb 11, 2026
Introducing RetroSynth: Breaking the synthesis bottleneck with AI and physics-based modeling
Join us for the introduction of RetroSynth, Schrödinger’s AI-driven synthesis planning platform. RetroSynth is engineered to accelerate and scale conventional retrosynthesis by harnessing advanced deep learning algorithms.
Event
Life Science
- Feb 11, 2026
Lunch & Learn: Accelerating biologics innovation Utrecht 2026
We invite you to join us for an interactive, free-of-charge session on Wednesday, February 11th at the Crowne Plaza Hotel, Utrecht.
Webinars
Webinar
Life Science
- Feb 11, 2026
Introducing RetroSynth: Breaking the synthesis bottleneck with AI and physics-based modeling
Join us for the introduction of RetroSynth, Schrödinger’s AI-driven synthesis planning platform. RetroSynth is engineered to accelerate and scale conventional retrosynthesis by harnessing advanced deep learning algorithms.
Webinar
Life Science
- Feb 12, 2026
From silos to synthesis: Fostering collaborative AI through platform integration with LiveDesign ML
Successfully leveraging AI investments demands a platform that delivers unparalleled predictive accuracy and seamless operationalization.
Webinar
Life Science
- Feb 18, 2026
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22回
Predictive toxicology solutions: Actionable, structure-based insights to dial-out tox liabilities early
Documentation
- Documentation
Learning Path: Oligonucleotide Modeling
A structured overview of tools and workflows for nucleic acids in drug discovery.
- Documentation
WaterMap
Efficiently converged MD simulations are run with explicit water molecules, and resultant trajectories are analyzed to cluster hydration sites.
- Documentation
SiteMap
Identify binding sites, including allosteric binding sites and protein-protein interfaces, and evaluate their druggability.
Tutorials
- Tutorial
Structure-Based Virtual Screening using Glide
Prepare receptor grids for docking, dock molecules and examine the docked poses.
- Tutorial
Ligand Binding Pose Generation for FEP+
Generate starting poses for FEP simulations for a series of BACE1 inhibitors using core constrained docking.
- Tutorial
Homology Modeling of Protein-Ligand Binding Sites with IFD-MD
Create a homology model of TYK2 from JAK3 and including a bound ligand. Compare this model with the crystal structure for TYK2 bound to 4GIH.
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
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
- Oct 13, 2025
Accelerated in silico discovery of SGR-1505: A potent MALT1 allosteric inhibitor for the treatment of mature B-cell malignancies
Nie Z, et al. J. Med. Chem., 2025
- Publication
- Oct 12, 2025
Discovery of highly potent noncovalent inhibitors of SARS-CoV-2 main protease through computer-aided drug design
Okabe A, et al. J Med Chem, 2025
- Publication
- Sep 17, 2025
Accurate hydration free energy calculations for diverse organic molecules with a machine learning force field
Xie, et al. ChemRxiv, 2025, 1, Preprint
Case Studies
Case Study
Life Science
Materials Science
Case Study
Life Science
Case Study
Life Science
White Papers
White Paper
Life Science
- Jan 29, 2026
FEP+ Pose Builder — maximizing utility and productivity in FEP simulations
FEP+ Pose Builder is a methodological advancement introduced as an integrated feature to drastically enhance accessibility, user-friendliness, and productivity within the FEP+ pipeline.
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
Quick Reference Sheets
- Quick Reference Sheet
GlideMap
A one-page guide to using the GlideMap GUI for ligand placement guided by experimental density.
- 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.
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