Selection-Bias Correction Dialog Box
Apply the correction for selection bias described in Abel et al. (Ref. 12) to the exported binding free energies.
To open this dialog box, click the Options button in the FEP+ to LiveDesign Export panel.
- Features
- Additional Resources
Selection-Bias Correction Dialog Box Features
- Apply selection-bias correction to the ligands in the project option
- Average binding affinity (pKi) text box
- Standard deviation (pKi) text box
- Reset button
- Apply selection-bias correction to the ligands in the project option
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Select this option to apply the correction for selection bias to the binding free energies of the ligands.
- Average binding affinity (pKi) text box
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Specify the mean experimental binding free energy of the ligands in the project. The default value represents an estimated average experimental binding free energy across many drug discovery projects.
- Standard deviation (pKi) text box
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Specify the standard deviation of the experimental binding free energies of the ligands in the project. The default value represents an estimated standard deviation of the experimental binding free energies across many drug discovery projects.
- Reset button
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Reset the panel to its default settings, clearing all data.