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Binding free energy comparison between the experimental and LIE (Glide/Prime) or LIE (Affinity/SA) values for compounds 1 through 6 |
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| ΔGbind(kcal/mol) |
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| Compound |
LIE (Glide/Prime) |
LIE (Affinity/SA) |
Experimental |
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|
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| 1 |
-9.6 |
-10.1 |
-10.1 |
| 2 |
-9.9 |
-9.9 |
-9.9 |
| 3 |
-9.8 |
-8.7 |
-8.9 |
| 4 |
-8.8 |
-8.7 |
-8.8 |
| 5 |
-7.5 |
-8.9 |
-8.8 |
| 6 |
-7.9 |
-7.3 |
-7.2 |
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The Glide/Prime LIE fit was determined using the following equation with a RMSD of 0.6 kcal/mol: ΔGbind = 0.381<ΔUvdw> + 0.028<ΔUelec> + 1.271ΔSASA. The Affinity/SA LIE fit was determined using the following equation with a RMSD of 0.1 kcal/mol: ΔGbind = 0.348<ΔUvdw> + 0.032<ΔUelec> + 1.084ΔSASA. The Experimental ΔGbind values were calculated from the experimental Ki values (see Table 1) assumed to be equivalent to KD, using ΔGbind = RT ln Ki for T = 298 K. | |||
Padgett et al. Journal of Molecular Signaling 2008 3:5 doi:10.1186/1750-2187-3-5 |
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