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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
  • Feb 19, 2024
Structure–activity relationship of a pyrrole based series of PfPKG inhibitors as anti-malarials
Gilleran JA, et al. Journal of Medicinal Chemistry, 2024, 67(5), 3467–3503
  • Publication
  • Feb 1, 2024
Enabling Structure-Based Drug Discovery Utilizing Predicted Models
Miller, et al. Cell, 2024, 187(3), 521-525
  • Publication
  • Jan 22, 2024
The maximal and current accuracy of rigorous protein-ligand binding free energy calculations
Ross, et al. Communications Chemistry, 2023, 6(222)
  • Publication
  • Jan 22, 2024
Is the Functional Response of a Receptor Determined by the Thermodynamics of Ligand Binding?
Vögele, et al. J. Chem. Theory Comput., 2023, 19(22), 8414–8422
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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.

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