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  • 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
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Latest insights from Extrapolations blog

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

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