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Article ID: 307 - Last Modified:

How is the IFD Score calculated and what is its units?

The IFDScore is given in kcal/mol. In the original IFD protocol (now labeled "Standard", but labeled "IFD 2006" in 2013-1 and 2013-2), it is computed based on the GlideScore and a small fraction of the Prime energy. The formula is:

IFDScore = 1.0*GlideScore + 0.05*Prime_Energy

In the new IFD protocol (introduced in the 2013-1 release with the label "IFD" but labeled "Extended Sampling" as of the 2013-3 release), the re-optimized IFDScore is:

IFDScore = 1.0*Prime_Energy + 9.057*GlideScore + 1.428*Glide_Ecoul

Keywords: Induced fit

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