- 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
- 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
Webinars
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.
Webinar
Life Science
- Apr 16, 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16回
Accelerating protein degrader discovery: Computational strategies for degrader design and optimization
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Life Science
Materials Science
- Apr 8, 2025
Accelerating pharmaceutical formulations using machine learning approaches
In this webinar, we will demonstrate how Schrödinger’s integrated ML- and physics-based approaches are transforming pharmaceutical formulation design.
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An online resource of information and instruction on how to use Schrödinger software including user manuals, panel descriptions, installation guides, reference sheets, tutorials, and more.
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Life Science
Tutorials
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BACE1 Inhibitor Design Using Free Energy Perturbation
Prepare, run, and analyze a free energy perturbation (FEP) simulation for a series of BACE1 inhibitors using FEP+.
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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
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Introduction to MD Simulations with Desmond
Prepare, run, and perform simple analysis on an all-atom MD simulation with Desmond.
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
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
- 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, 2025
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- Feb 20, 2025
Predicting Resistance to Small Molecule Kinase Inhibitors
Nagarajan, et al. Journal of Chemical Information and Modeling, 2025, Preprint
Case Studies
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Life Science
Case Study
Life Science
Case Study
Life Science
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
Quick Reference Sheets
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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