背景イラスト

About Free Energy Perturbation (FEP)

  • Free Energy Perturbation (FEP) is a statistical mechanics-based method for calculating the free energy changes associated with ligand-protein binding and is one means of predicting activity with high accuracy.

  • Two related methods exist: Absolute Binding FEP (ABFEP) and Relative Binding FEP (RBFEP).

  • Although FEP can provide highly accurate predictions, its high computational cost is an issue because it requires the calculation of many intermediate states.

Xeureka


Xeureka

Form of Delivery for Xeureka AFEP (ABFEP)

Software in use on Tokyo-1 by major pharma companies.​​

  • Simple installation enables large-scale ABFEP calculations in the Tokyo-1 environment.

  • Site license, rather than license fees based on the scale of calculations,making it easy to perform large-scale calculations at a reasonable cost.

  • We are constantly improving the functionality based on feedback from partners using the system.

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Available for contract analysis by Xeureka using Tokyo-1 computing resources

  • Perform ABFEP calculations on behalf of customers using Xeureka’s large-scale computational resources upon request.

  • Potential applications: binding pose validation, Virtual Screening rescoring, scaffold hopping, and more.​​