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Design of a highly selective, allosteric, picomolar TYK2 inhibitor using novel FEP+ strategies Case Study Life Science
  • Jul 8, 2024
Design of a highly selective, allosteric, picomolar TYK2 inhibitor using novel FEP+ strategies

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Design of a novel potent CDC7 inhibitor development candidate with high ligand efficiency and optimized properties Case Study Life Science
  • Aug 4, 2023
Design of a novel, potent CDC7 inhibitor development candidate with high ligand efficiency and optimized properties

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Wee1 Case Study Life Science
  • Jul 19, 2023
High precision, computationally-guided discovery of highly selective Wee1 inhibitors for the treatment of solid tumors

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Case-study_Nimbus-ACC Case Study Life Science
  • Jul 13, 2023
Discovery of a novel, potent ACC inhibitor driven by computationally-guided design and assessment of water energetics in the binding site

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Case-study_MALT1-inhibitor Case Study Life Science
  • Jul 11, 2023
Hit to development candidate in 10 months: Rapid discovery of a novel, potent MALT1 inhibitor

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Indiana Biosciences Research Institute enables drug discovery using CDD Vault and Schrödinger LiveDesign Case Study Life Science
  • Jun 14, 2023
Indiana Biosciences Research Institute enables drug discovery using CDD Vault and Schrödinger LiveDesign

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Driving-innovation-in-polymer-r&d-with-molecular-simulation-&-machine-learning_hero Case Study Life Science
  • May 17, 2023
Schrödinger solutions for small molecule protonation state enumeration and pKa prediction

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A4B7_Hero Case Study Life Science
  • May 7, 2023
Morphic Therapeutic leverages digital chemistry strategy to design a novel small molecule inhibitor of α4β7 integrin

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Hit to lead design of novel d-amino-acid oxidase inhibitors using a comprehensive digital chemistry strategy Case Study Life Science
  • Feb 11, 2022
Hit to lead design of novel d-amino-acid oxidase inhibitors using a comprehensive digital chemistry strategy

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Stories from drug discovery: Dialing out off-target liabilities with protein residue mutation FEP+ in an active drug discovery project Case Study Life Science
  • Sep 7, 2021
Stories from drug discovery: Dialing out off-target liabilities with protein residue mutation FEP+ in an active drug discovery project

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Stories from drug discovery: Modeling strategies in the pursuit of development candidate in oncology program 1 Case Study Life Science
  • Sep 4, 2021
Stories from drug discovery: Modeling strategies in the pursuit of development candidate in oncology program 1

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An expedited gene-to-drug approach using thermo scientific cryo-em and the Schrödinger platform Case Study Life Science
  • Sep 1, 2021
An expedited gene-to-drug approach using thermo scientific cryo-em and the Schrödinger platform

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Case Studies

Design of a highly selective, allosteric, picomolar TYK2 inhibitor using novel FEP+ strategies Case Study Life Science
  • Jul 8, 2024
Design of a highly selective, allosteric, picomolar TYK2 inhibitor using novel FEP+ strategies

Learn More
Design of a novel potent CDC7 inhibitor development candidate with high ligand efficiency and optimized properties Case Study Life Science
  • Aug 4, 2023
Design of a novel, potent CDC7 inhibitor development candidate with high ligand efficiency and optimized properties

Learn More
Wee1 Case Study Life Science
  • Jul 19, 2023
High precision, computationally-guided discovery of highly selective Wee1 inhibitors for the treatment of solid tumors

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Events

Biennial Conference on Chemical Education 2024 Event Materials Science
  • Jul 28th – Aug 1st, 2024
Biennial Conference on Chemical Education 2024

Schrödinger is excited to be participating in the Biennial Conference on Chemical Education 2024 taking place on July 28th – August 1st in Lexington, Kentucky.

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Schrödinger Pharmaceutical Formulation Day Japan 2024 Event Life Science
  • Aug 1, 2024
Schrödinger Pharmaceutical Formulation Day Japan 2024

製剤関連分野に焦点を当て、弊社のソリューションと応用事例の紹介セミナーを初開催します。

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8th International Conference on Vibrational Optical Activity Event Materials Science
  • Aug 4th-8th, 2024
8th International Conference on Vibrational Optical Activity

Schrödinger is excited to be participating in the 8th International Conference on Vibrational Optical Activity taking place on August 4th – 8th in Bochum, Germany.

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Publications

  • Publication
  • Jun 21, 2024
Discovery of a novel mutant-selective epidermal growth factor receptor inhibitor using in silico enabled drug discovery platform
Igawa H, et al. ChemRxiv, 2024, Preprint
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  • Publication
  • Jun 19, 2024
Structures of synaptic vesicle protein 2A and 2B bound to anticonvulsants
Mittal A, et al. Nature Structural & Molecular Biology, 2024
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  • 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
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Webinars

Empowering scientists with integrated AI/ML modeling for rapid molecular property predictions Webinar Life Science
  • Aug 13, 2024
Empowering scientists with integrated AI/ML modeling for rapid molecular property predictions

In this webinar, we will present LiveDesign Learning, a new module in Schrödinger’s LiveDesign collaborative enterprise informatics platform, for training and deploying state-of-the-art AI/ML models with minimal manual intervention.

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From Potential Energy to Free Energy 从势能到自由能–薛定谔的FEP+及物理驱动平台如何革新制药行业的计算药物发现 Webinar Life Science
  • Jul 6, 2024
From Potential Energy to Free Energy 从势能到自由能–薛定谔的FEP+及物理驱动平台如何革新制药行业的计算药物发现

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Modern Virtual Screening Technologies 利用薛定谔数字化平台进行现代虚拟筛选 Webinar Life Science
  • Jul 6, 2024
Modern Virtual Screening Technologies 利用薛定谔数字化平台进行现代虚拟筛选

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White Papers

QuickShape screening in the age of ultra-large libraries  White Paper Life Science
  • Jun 7, 2024
QuickShape screening in the age of ultra-large libraries 

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Jaguar for Life Science White Paper Life Science
  • Mar 19, 2024
Jaguar Datasheet

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White-paper_Benchmark-study-of-DeepAutoQSAR_Hero White Paper Life Science
  • Sep 6, 2023
Dramatically improving hit rates with a modern virtual screening workflow

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Latest insights from Extrapolations blog

With FEP+, “The Experiment is the Limit.”
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.

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Tackling Drug Solubility: AbbVie and Schrödinger Collaborate to Advance Accurate Prediction Methods (FEP)
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.

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Can AlphaFold Models be Used for Structure-Based Drug Design? A Perspective Two Years In 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.

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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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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.

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Other Resources