- Publication
- Aug 20, 2024
Harnessing free energy calculations to achieve kinome-wide selectivity in drug discovery campaigns: Wee1 case study
Knight J, et al. ChemRxiv, 2024, Preprint- Publication
- Aug 15, 2024
Robust Prediction of Relative Binding Energies for Protein–Protein Complex Mutations Using Free Energy Perturbation Calculations
Sampson, et al. Journal of Molecular Biology, 2024, 436(16), 168640- Publication
- Aug 15, 2024
Coarse-grained simulation of mRNA-loaded lipid nanoparticle self-assembly
Grzetic, et al. Molecular Pharmaceutics, 2024, 21, 9, 4747–4753- Publication
- Aug 13, 2024
OPLS5: Addition of polarizability and improved treatment of metals
Damm, et al. ChemRxiv, 2024- Publication
- Aug 12, 2024
A robust crystal structure prediction method to support small molecule drug development with large scale validation and prospective studies
Zhou, et al. ChemRxiv, 2024, Preprint- Publication
- Aug 7, 2024
Robust prediction of relative binding energies for protein-protein complex mutations using free energy perturbation calculations
Sampson JM, et al. Journal of Molecular Biology, 2024- Publication
- Aug 2, 2024
Quantum chemical package Jaguar: A survey of recent developments and unique features
Cao, et al. The Journal of Chemical Physics, 2024, 161(5), 052502- Publication
- Jun 24, 2024
Study of key residues in MERS-CoV and SARS-CoV-2 main proteases for resistance against clinically applied inhibitors nirmatrelvir and ensitrelvir
Krismer L et al., Npj Viruses, 2024, 2(1), 23- Publication
- Jun 19, 2024
Structures of synaptic vesicle protein 2A and 2B bound to anticonvulsants
Mittal A, et al. Nature Structural & Molecular Biology, 2024- Publication
- Apr 23, 2024
Incorporation of multiple β2-hydroxy acids into a protein in vivo using an orthogonal aminoacyl-tRNA synthetase
Hamlish NX, et al. ACS Central Science, 2024, 10(5), 1044–1053- Publication
- Apr 23, 2024
FEP augmentation as a means to solve data paucity problems for machine learning in chemical biology
Burger PB, et al. J. Chem. Inf. Model., 2024, 64(9), 3812–3825- Publication
- Apr 1, 2024
Exploiting high-energy hydration sites for the discovery of potent peptide aldehyde inhibitors of the SARS-CoV-2 main protease with cellular antiviral activity
Carney, et al. Bioorganic & Medicinal Chemistry, 2024Case Studies
Case Study
Life Science
Case Study
Life Science
Case Study
Life Science
Events
Event
Life Science
- Feb 2nd-6th, 2025
17th Winter Conference on Medicinal & Bioorganic Chemistry
Schrödinger is excited to be participating in the 17th Winter Conference on Medicinal & Bioorganic Chemistry taking place on February 2nd – 6th in Steamboat Springs, Colorado.
Webinar
Life Science
- Feb 5, 2025
Next-generation protein engineering with physics: Predicting affinity, stability, selectivity, and pH-dependent binding
In this webinar, we will introduce Schrödinger’s FEP+ Residue Scan, a next-generation tool that achieves approximately 15x speedup compared to traditional Protein FEP methods, without significant loss of accuracy.
Event
Materials Science
- Feb 9th-13th, 2025
The 29th Biennial ORCS Meeting
Schrödinger is excited to be participating in The 29th Biennial ORCS Meeting taking place on February 9th – 13th in Myrtle Beach, South Carolina.
Product Videos
Video
Life Science
- Nov 27, 2023
Getting Going with Maestro BioLuminate
A free video series introducing the basics of using Maestro Bioluminate.
Video
Life Science
- Nov 27, 2023
Getting Going with Maestro
A free video series introducing the basics of using Maestro.
Video
Life Science
- Nov 20, 2023
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
- Dec 22, 2024
Structure-based discovery and development of highly potent dihydroorotate dehydrogenase inhibitors for malaria chemoprevention
Nie Z, et al. J. Med. Chem., 2025, 68, 1, 590–637- Publication
- Dec 16, 2024
Leveraging the thermodynamics of protein conformations in drug discovery
Zhang BW, et al. J. Chem. Inf. Model., 2024- Publication
- Dec 13, 2024
In silico enabled discovery of KAI-11101, a preclinical DLK inhibitor for the treatment of neurodegenerative disease and neuronal injury
Lagiakos H.R., et al. J. Med. Chem., 2024Quick Reference Sheets
Tutorials
- Tutorial
- Feb 2, 2024
Introduction to MD Simulations with Desmond
Prepare, run, and perform simple analysis on an all-atom MD simulation with Desmond.
- Tutorial
- Jan 30, 2024
Designing Out Common ADMET Liabilities using Consensus IFD-MD
Use Consensus IFD-MD to generate a model that can be used to improve selecitvity between an on-target protein and hERG
- Tutorial
- Jan 30, 2024
Ligand-based Screening for Ultra-Large Libraries with Quick Shape and the Hit Analyzer
Perform a Quick Shape screening on a library of 20000 compounds and analyze the results.
Webinars
Webinar
Life Science
- Feb 5, 2025
Next-generation protein engineering with physics: Predicting affinity, stability, selectivity, and pH-dependent binding
In this webinar, we will introduce Schrödinger’s FEP+ Residue Scan, a next-generation tool that achieves approximately 15x speedup compared to traditional Protein FEP methods, without significant loss of accuracy.
Webinar
Life Science
- Jan 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15回
Water matters: Enhancing early drug discovery with insights from water energetics
Webinar
Life Science
- Dec 18, 2024
アーカイブ配信: OPLS5及び解離速度定数の予測技術のご紹介
DEC 18, 2024 | 本ウェビナーではOPLS5とunbinding kinetics workflowに焦点を当ててご紹介します。
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
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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