Background

Content Library

Filter
Type
Topic
Product
  • Publication
  • Nov 20, 2023
Geometric Deep Learning for Structure-Based Ligand Design
Powers, et al. ACS Central Science, 2023
  • Publication
  • Aug 28, 2023
FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning
C’sar de Oliveira, et al. Journal of Chemical Information and Modeling, 2023
  • Publication
  • Jul 3, 2023
Disulfide Bond Engineering of an Endoglucanase from Penicillium verruculosum to Improve Its Thermostability
Anna Bashirova, et al. Int J Mol Sci, 2023, 20(7), 1602
  • Publication
  • May 19, 2023
Enhancing Hit Discovery in Virtual Screening through Absolute Protein-Ligand Binding Free-Energy Calculations
Wei Chen, et al. Journal of Chemical Information and Modeling, 2023
  • Publication
  • May 5, 2023
Reliable and Accurate Prediction of Single-Residue pKa Values through Free Energy Perturbation Calculations
Dilek Coskun, et al. Journal of Chemical Theory and Computation, 2022, 18(12), 7193-7204
  • 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
  • Apr 14, 2023
Structure-Activity Relationship Studies of Antimalarial Plasmodium Proteasome Inhibitors-Part II
Hao Zhang, et al. Journal of Medicinal Chemistry, 2023, 66(2), 1484-1508
  • Publication
  • Apr 14, 2023
Benchmark and Refinement of AlphaFold2 Structures for Hit Discovery
Yuqi Zhang, et al. Journal of Chemical Information and Modeling, 2023, 63(6), 1656-1667
dark theme background

Latest insights from Extrapolations blog

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.

A Physics-Based Method For Predicting Blood-Brain Barrier Penetration
A Physics-Based Method For Predicting Blood-Brain Barrier Penetration

The blood-brain barrier is somewhat permeable, but designing molecules that penetrate the brain successfully is no trivial task.

Sustainable Food Packaging Designed at the Atomic Level
Empowering Collaborative Medicinal Chemistry with LiveDesign: The Takeda Success Story

We recently sat down with Daniel Carney and Gloria Hernandez-Torres, Senior Scientists in Takeda’s Gastrointestinal & Inflammation (GI) Chemistry group, to discuss their experience using LiveDesign.

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.