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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
  • Publication
  • Dec 13, 2023
Discovery of a Potent and Selective Tyrosine Kinase 2 Inhibitor: TAK-279
Leit, et al. J. Med. Chem., 2023, 66(15), 10473–10496
  • Publication
  • Nov 20, 2023
Geometric Deep Learning for Structure-Based Ligand Design
Powers, et al. ACS Central Science, 2023
  • Publication
  • Apr 18, 2023
Scaffold Hopping and Optimization of Small Molecule Soluble Adenyl Cyclase Inhibitors Led by Free Energy Perturbation
Shan Sun, et al. Journal of Chemical Information and Modeling, 2023
  • Publication
  • May 19, 2022
Plasticity in ligand recognition at somatostatin receptors
Michael J. Robertson, et al. Nature Structural & Molecular Biology, 2022, 29, 210-217
  • Publication
  • Jun 11, 2020
GemSpot: A Pipeline for Robust Modeling of Ligands into Cryo-EM Maps
Robertson, et al. Structure, 2020, 28(6), 707-716.e3
  • Publication
  • Jan 30, 2020
GemSpot: A Pipeline for Robust Modeling of Ligands into CryoEM Maps
Robertson, et al. bioRxiv, 2019, 750778, Preprint
  • Publication
  • Jan 22, 2020
Clobetasol Propionate Is a Heme-Mediated Selective Inhibitor of Human Cytochrome P450 3A5
Wright, et al. J. Med. Chem., 2020, 63 (3), 1415-1433
  • Publication
  • Jun 28, 2019
Small-molecule targeting of MUSASHI RNA-binding activity in acute myeloid leukemia
Minuesa, et al. Nature Communications, 2019, 10, 2691 (2019)
  • Publication
  • Sep 7, 2018
How To Deal with Multiple Binding Poses in Alchemical Relative Protein-Ligand Binding Free Energy Calculations
Kaus, et al. J. Chem. Theory Comput., 2015, 11(6), 2670-2679

Case Studies

Events

Institute of Food Technologists Conference Event Materials Science
  • Jul 14th-17th, 2024
Institute of Food Technologists Conference

Schrödinger is excited to be participating in the Institute of Food Technologists Conference taking place on July 14th – 17th in Chicago, Illinois.

 Japan Drug Discovery Summit 2024 Event Life Science
  • Jul 18, 2024
 Japan Drug Discovery Summit 2024

サミットでは、新規テクノロジーの開発状況を始め、実際の創薬プロジェクトでの活用事例を、国内外のユーザー様からのご発表を含めてご紹介します。

GRC Computational Materials Science and Engineering Event Materials Science
  • Jul 21st-26th, 2024
GRC Computational Materials Science and Engineering

Schrödinger is excited to be participating in the GRC Computational Materials Science and Engineering conference taking place on July 21st – 26th in Newry, Maine.

Publications

  • 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
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

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.

Expediting FEP+ model optimization for challenging systems with a fully automated, machine learning-driven workflow Webinar Life Science
  • Jun 25, 2024
Expediting FEP+ model optimization for challenging systems with a fully automated, machine learning-driven workflow

FEP+ is a powerful predictive technology in drug discovery – with applications from hit discovery through lead optimization. A critical first step in deploying FEP+ is to validate and optimize the model for the protein-ligand system of interest.

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11回 Webinar Life Science
  • Jun 18, 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11回

強固なコンフォメーションのアンサンブル生成能力、受容体との相互作用を予測するための新しいドッキングワークフロー、ペプチド薬開発における特性空間の微調整の強化など、進化した構造ベースのツールを用いた事例を紹介します

White Papers

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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.

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.

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.

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.