- Publication
- Jun 20, 2017
Calculating Water Thermodynamics in the Binding Site of Proteins – Applications of WaterMap to Drug Discovery
Cappel, et al. Curr Top Med Chem., 2017, 17 (23), 2586-2598
- Publication
- Jun 15, 2017
A Critical Review of Validation, Blind Testing, and Real-World Use of Alchemical Protein-Ligand Binding Free Energy Calculations
Abel, et al. Curr Top Med Chem., 2017, 17, 1-9
- Publication
- May 18, 2017
Examining the Feasibility of Using Free Energy Perturbation (FEP+) in Predicting Protein Stability
Ford, et al. J. Chem. Inf. Model., 2017, 57(6), 1276-1285
- Publication
- May 9, 2017
A Comparison of Quantum and Molecular Mechanical Methods to Estimate Strain Energy in Drug-like Fragments
Sellers, et al. J. Chem. Inf. Model., 2017, 57 (6), 1265-1275
- Publication
- May 4, 2017
Characterizing the Chemical Space of ERK2 Kinase Inhibitors Using Descriptors Computed from Molecular Dynamics Trajectories
Ash, et al. J. Chem. Inf. Model., 2017, 57 (6), 1286-1299
- Publication
- Apr 25, 2017
Best Practices of Computer-Aided Drug Discovery: Lessons Learned from the Development of a Preclinical Candidate for Prostate Cancer with a New Mechanism of Action
Ban, et al. J. Chem. Inf. Model., 2017, 57(5), 1018-1028
- Publication
- Apr 10, 2017
Accelerating Drug Discovery Through Tight Integration of Expert Molecular Design and Predictive Scoring
Abel, et al. Curr. Opin. Struct. Biol., 2017, 43, 38-44
- Publication
- Apr 7, 2017
Free Energy Perturbation Calculations of the Thermodynamics of Protein Side-Chain Mutations
Steinbrecher, et al. J. Mol. Biol., 2017, 429 (7), 923-929
- Publication
- Apr 7, 2017
Predicting the Effect of Amino Acid Single-Point Mutations on Protein Stability-Large-Scale Validation of MD-Based Relative Free Energy Calculations
Steinbrecher, et al. J. Mol. Biol., 2017, 429 (7), 948-963
- Publication
- Apr 7, 2017
Free Energy Perturbation Calculation of Relative Binding Free Energy between Broadly Neutralizing Antibodies and the gp120 Glycoprotein of HIV-1
Clark, et al. J. Mol. Biol., 2016, 16, 30516-2
- Publication
- Mar 13, 2017
Prospective Evaluation of Free Energy Calculations for the Prioritization of Cathepsin L Inhibitors
Kuhn, et al. J. Med. Chem., 2017, 60 (6), 2485-2497
- Publication
- Mar 4, 2017
Adverse Drug Reactions Triggered by’the Common HLA-B*57:01 Variant: A Molecular Docking Study
Van Den Driessche, et al. J. Cheminform., 2017, 9 (13), 1-17
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.
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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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Life Science
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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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