- Publication
- Apr 26, 2021
Fragment-Based Design of a Potent MAT2a Inhibitor and in Vivo Evaluation in an MTAP Null Xenograft Model
Fusco, et al. Journal of Medicinal Chemistry, 2021, 64(10), 6814-6826- Publication
- Apr 20, 2021
Potent Antimalarials with Development Potential Identified by Structure-Guided Computational Optimization of a Pyrrole-Based Dihydroorotate Dehydrogenase Inhibitor Series
Palmer, et al. Journal of Medicinal Chemistry, 2021, 64(9), 6085-6136- Publication
- Mar 29, 2021
Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding
Miller, et al. J. Chem. Theory Comput., 2021, 17(4), 2630-2639- Publication
- Mar 7, 2021
Potency-Enhancing Mutations of Gating Modifier Toxins for the Voltage-Gated Sodium Channel NaV1.7 Can Be Predicted Using Accurate Free-Energy Calculations
Katz, et al. Toxins, 2021, 13(3), 193- Publication
- Mar 4, 2021
Novel Physics-Based Ensemble Modeling Approach That Utilizes 3D Molecular Conformation and Packing to Access Aqueous Thermodynamic Solubility: A Case Study of Orally Available Bromodomain and Extraterminal Domain Inhibitor Lead Optimization Series
Richard S. Hong, et al. Journal of Chemical Information and Modeling, 2021, 61(3), 1412-1426- Publication
- Mar 1, 2021
Potency- and Selectivity-Enhancing Mutations of Conotoxins for Nicotinic Acetylcholine Receptors Can Be Predicted Using Accurate Free-Energy Calculations
Dana Katz, et al. Marine Drugs, 2021, 19(7), 367- Publication
- Dec 29, 2020
General Theory of Fragment Linking in Molecular Design: Why Fragment Linking Rarely Succeeds and How to Improve Outcomes
Yu, et al. J. Chem. Theory Comput., 2021, 17 (1), 450-462- 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
- Dec 16, 2020
A Reliable and Accurate Solution to the Induced Fit Docking Problem for Protein-Ligand Binding
Miller, et al. ChemRxiv, 2020, Preprint, 1- Publication
- Nov 4, 2020
Toward in vivo-relevant hERG safety assessment and mitigation strategies based on relationships between non-equilibrium blocker binding, three-dimensional channel-blocker interactions, dynamic occupancy, dynamic exposure, and cellular arrhythmia
Wan, et al. BioRxiv, 2020, Preprint, XXX-XXX- Publication
- Oct 29, 2020
Is structure based drug design ready for selectivity optimization?
Albanese, et al. bioRxiv, 2020, Pre Print, 1-35- Publication
- Oct 12, 2020
Water Thermodynamics of Peptide Toxin Binding Sites on Ion Channels
Shah, et al. Toxins, 2020, 12 (10), 652Case Studies
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Life Science
Case Study
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Case Study
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Documentation
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Online Help and Documentation
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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Getting Going with Maestro BioLuminate
A free video series introducing the basics of using Maestro Bioluminate.
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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- Publication
- Feb 20, 2025
Predicting Resistance to Small Molecule Kinase Inhibitors
Nagarajan, et al. Journal of Chemical Information and Modeling, 2025, PreprintQuick Reference Sheets
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
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Introduction to MD Simulations with Desmond
Prepare, run, and perform simple analysis on an all-atom MD simulation with Desmond.
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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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.
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
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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
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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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