- Publication
- Aug 9, 2019
Protein-Ligand Binding Free Energy Calculations with FEP+
Wang, et al. Biomolecular Simulations, 2019, 2022, 201-232
- Publication
- Jul 30, 2019
Promoting transparency and reproducibility in enhanced molecular simulations
Bonomi, et al. Nature Methods, 2019, 16 (8), 670-673
- Publication
- Jun 30, 2019
Channelrhodopsin-2 function is modulated by residual hydrophobic mismatch with the surrounding lipid environment
Richards, et al. Applied Sciences (Switzerland), 2019, 9 (13), 2674
- Publication
- Jun 30, 2019
Two PKA RI’ holoenzyme states define ATP as an isoform-specific orthosteric inhibitor that competes with the allosteric activator, cAMP
Lu, et al. PNAS, 2019, 116 (33), 16347-16356
- Publication
- Jun 20, 2019
Noncovalent inhibitors reveal BTK gatekeeper and auto-inhibitory residues that control its transforming activity
Wang, et al. JCI Insight, 2019, 4(12), e127566
- Publication
- Jun 19, 2019
Small-molecule targeting of MUSASHI RNA-binding activity in acute myeloid leukemia
Minuesa, et al. Nature Communications, 2019, 10, 2691 (2019)
- Publication
- May 30, 2019
Application of Free Energy Perturbation (FEP+) to Understanding Ligand Selectivity: A Case Study to Assess Selectivity Between Pairs of Phosphodiesterases (PDE-s)
Moraca, et al. J. Chem. Inf. Model., 2019, 59(6), 2729-2740
- Publication
- May 22, 2019
Conformational communication mediates the reset step in t6A biosynthesis
Luthra, et al. Nucleic Acids Res., 2019, 47 (12), 6551-6567
- Publication
- May 17, 2019
Multi-Granulin Domain Peptides Bind to Pro-Cathepsin D and Stimulate Its Enzymatic Activity More Effectively Than Progranulin in Vitro
Butler, et al. Biochemistry, 2019, 58 (23), 2670-2674
- Publication
- May 9, 2019
Generation of Tautomers Using Micro-pKa-s
Watson, et al. J. Chem. Inf. Model., 2019, 59(6), 2672-2689
- Publication
- Apr 16, 2019
A Structural Change in Butyrophilin upon Phosphoantigen Binding Underlies Phosphoantigen-Mediated V’9V’2 T Cell Activation
Yang, et al. Immunity, 2019, 50 (4), 1043
- Publication
- Apr 15, 2019
Structure-activity relationship studies of Bz amide-containing ‘-GalCer derivatives as natural killer T cell modulators
Kishi, et al. Bioorganic and Medicinal Chemistry Letters, 2019, 29 (8), 970-973
Webinars
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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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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+.
- 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
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.
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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