- Publication
- May 10, 2010
Hydration site thermodynamics explain SARs for Triazolylpurines Analogues Binding to the A2A Receptor
Higgs, et al. ACS Med. Chem. Lett., 2010, 1, 160-164
- Publication
- May 7, 2010
Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments
Sastry, et al. J. Chem. Inf. Model., 2010, 50, 771-784
- Publication
- Apr 27, 2010
Drug-like Bioactive Structures and Conformational Coverage with the LigPrep/ConfGen Suite: Comparison to Programs MOE and Catalyst
Chen, et al. J.Chem. Inf. Model., 2010, 50, 822-839
- Publication
- Apr 26, 2010
Ensemble Docking into Multiple Crystallographically Derived Protein Structures: An Evaluation Based on the Statistical Analysis of Enrichments
Craig, et al. J. Chem. Inf. Model., 2010, 50, 511-524
- Publication
- Apr 22, 2010
Theoretical Study on the Redox Cycle of Bovine Glutathione Peroxidase GPx1: pKa Calculations, Docking, and Molecular Dynamics Simulations
Ali, et al. J. Chem. Theory Comput., 2010, 6, 1670-1681
- Publication
- Apr 15, 2010
Amide-based inhibitors of p38′ MAP kinase. Part 1: Discovery of novel N-pyridyl amide lead molecules
Luedtke, et al. Bioorg. Med. Chem. Lett., 2010, 20, 2556-2559
- Publication
- Apr 7, 2010
ConfGen: A Conformational Search Method for Efficient Generation of Bioactive Conformers
Watts, et al. J.Chem. Inf. Model., 2010, 50, 534-546
- Publication
- Apr 6, 2010
Understanding kinase selectivity through energetic analysis of binding site waters
Robinson, et al. Chem. Med. Chem., 2010, 5, 618- 627
- Publication
- Mar 31, 2010
Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution
Greenwood, et al. J. Comput. Aided Mol. Des., 2010, 24, 591-604
- Publication
- Mar 30, 2010
Probing Binding Modes of Small Molecule Inhibitors to the Polo-Box Domain of Human Polo-like Kinase 1
Liao, et al. ACS Med. Chem. Lett., 2010, 1, 110-114
- Publication
- Mar 17, 2010
Addressing limitations with the MM-GB/SA scoring procedure using the WaterMap method and free energy perturbation calculations
Guimar’es, et al. J. Chem. Inf. Model., 2010, 50, 547-559
- Publication
- Mar 1, 2010
Homology Modeling and Docking Evaluation of Aminergic G Protein-Coupled Receptors
McRobb, et al. J. Chem. Inf. Model., 2010, 50, 626-637
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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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
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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
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- 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
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- 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
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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
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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