- Publication
- Jan 19, 2024
Enumerable libraries and accessible chemical space in drug discovery
Knehans T, et al. Computational Drug Discovery: Methods and Applications, 2024, Chapter 14- Publication
- Mar 12, 2024
Lead optimization of small molecule ENL YEATS inhibitors to enable in vivo studies: Discovery of TDI-11055
Michino M, et al. ACS Med. Chem. Lett., 2024, 15, 4, 524–532- Publication
- Nov 15, 2024
Predicting resistance to small molecule kinase inhibitors
Nagarajan A, et al. ChemRxiv, 2024, Preprint- Publication
- Sep 27, 2024
A method for treating significant conformational changes in alchemical free energy simulations of protein–ligand binding
Liao J, et al. J. Chem. Theory Comput., 2024, 20, 19, 8609–8623- Publication
- Nov 1, 2018
AggScore: Prediction of aggregation-prone regions in proteins based on the distribution of surface patches
Sankar, et al. Proteins, 2018, 86(11), 1147-1156- Publication
- May 23, 2022
Sequence-based Viscosity Prediction for Rapid Antibody Engineering
Estes, et al. biomolecules, 2024, 14(6), 617- Publication
- May 18, 2022
Separating clinical antibodies from repertoire antibodies, a path to in silico developability assessment
Negron, et al. Taylor & Francis, 2022, 14(1), 1-9- Publication
- Oct 24, 2024
The Discovery of MORF-627, a Highly Selective Conformationally-Biased Zwitterionic Integrin αvβ6 Inhibitor for Fibrosis
Harrison BA, et al. Journal of Medicinal Chemistry, 2024- Publication
- Oct 1, 2022
Potent and selective TYK2-JH1 inhibitors highly efficacious in rodent model of psoriasis
Leit et al., Bioorg. Med. Chem. Lett. , 2022, 73, 28891- Publication
- Oct 2, 2024
Predicting the Release Mechanism of Amorphous Solid Dispersions: A Combination of Thermodynamic Modeling and In Silico Molecular Simulation
Walter, et al. Pharmaceutics, 2024, 16(10), 1292- Publication
- Sep 28, 2023
Design and Optimization of Novel Competitive, Non-peptidic, SARS-CoV-2 Mpro Inhibitors
Jacobs, et al. ACS Medicinal Chemistry Letters, 2023, 14(10)- 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), 23Case Studies
Case Study
Life Science
Case Study
Life Science
Case Study
Life Science
Events
Event
Materials Science
- Dec 13, 2024
SCC78 2024
Schrödinger is excited to be participating in the SCC78 conference taking place on December 11th – 13th in Los Angeles, California.
Event
Life Science
- Dec 15th-18th, 2024
Antibody Engineering & Therapeutics 2024
Schrödinger is excited to be participating in the Antibody Engineering & Therapeutics event taking place on December 13th – 16th in San Diego, California.
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
Life Science
- Nov 27, 2023
Getting Going with Maestro BioLuminate
A free video series introducing the basics of using Maestro Bioluminate.
Life Science
- Nov 27, 2023
Getting Going with Maestro
A free video series introducing the basics of using Maestro.
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
- Jan 19, 2024
Enumerable libraries and accessible chemical space in drug discovery
Knehans T, et al. Computational Drug Discovery: Methods and Applications, 2024, Chapter 14- Publication
- Mar 12, 2024
Lead optimization of small molecule ENL YEATS inhibitors to enable in vivo studies: Discovery of TDI-11055
Michino M, et al. ACS Med. Chem. Lett., 2024, 15, 4, 524–532- Publication
- Nov 15, 2024
Predicting resistance to small molecule kinase inhibitors
Nagarajan A, et al. ChemRxiv, 2024, PreprintQuick Reference Sheets
Tutorials
- Feb 2, 2024
Introduction to MD Simulations with Desmond
Prepare, run, and perform simple analysis on an all-atom MD simulation with Desmond.
- 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
- 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
- Nov 20, 2024
Water matters: Enhancing early drug discovery with insights from water energetics
This webinar will discuss the impact of two technologies that leverage explicit water energetics in the binding pocket to enhance drug design—WaterMap and Glide WS.
Webinar
Life Science
- Nov 19, 2024
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14回
Advancements in machine learning enhanced in silico design: Impact on a pipeline of drug discovery programs
Webinar
Life Science
- Nov 13, 2024
アーカイブ配信: E-sol to Predict Unbound Brain-to-Plasma Partition Coefficient, Kp,uu
NOV 13, 2024 |本ウェビナーでは、E-solの基本から応用事例、FAQまでを解説し、創薬研究におけるE-sol活用の可能性を探ります。
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.
Free learning resources
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.
Other Resources