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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

Japan 65th Battery Symposium Event Materials Science
  • Nov 20th-22nd, 2024
Japan 65th Battery Symposium

【発表】リチウムイオン電池における負極―電解質界面の解析

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Japan Medicinal Chemistry Symposium Event Life Science
  • Nov 20th-22nd, 2024
Japan Medicinal Chemistry Symposium

【ポスター討論】In Silico Enabled Discovery of KAI-11101, a Preclinical DLK Inhibitor for the Treatment of Neurodegenerative Disease and Neuronal Injury | 【ランチョンセミナー】 The Predict-First Paradigm: How Digital Chemistry is Shaping the Future of Drug Discovery

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MRS Fall 2024 Event Materials Science
  • Dec 1st-6th, 2024
MRS Fall 2024

Schrödinger is excited to be participating in the MRS Fall 2024 conference taking place on December 1st – 6th in Boston, Massachusetts.

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Product Videos

Getting Going with Maestro BioLuminate Life Science
  • Nov 27, 2023
Getting Going with Maestro BioLuminate

A free video series introducing the basics of using Maestro Bioluminate.

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Getting Going with Maestro Life Science
  • Nov 27, 2023
Getting Going with Maestro

A free video series introducing the basics of using Maestro.

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A Sneak Peek into Renumbering Residues and the Project Table in BioLuminate 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.

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Publications

  • 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
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  • Publication
  • May 23, 2022
Sequence-based Viscosity Prediction for Rapid Antibody Engineering
Estes, et al. biomolecules, 2024, 14(6), 617
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  • 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
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Quick Reference Sheets

  • Nov 20, 2023
Protein Preparation Workflow

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  • Nov 20, 2023
Residue Scanning

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  • Nov 20, 2023
Reaction-Based Enumeration

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Tutorials

  • Feb 2, 2024
Introduction to MD Simulations with Desmond

Prepare, run, and perform simple analysis on an all-atom MD simulation with Desmond.

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  • 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

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  • 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.

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Webinars

Water matters: Enhancing early drug discovery with insights from water energetics 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.

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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 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

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アーカイブ配信: E-sol to Predict Unbound Brain-to-Plasma Partition Coefficient, Kp,uu 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。

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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