Analyze the results

In this example, we predict binding affinity against HSPCA for a set of 40 compounds for which the experimental Ki values are available. The resulting files are: HSPCA.eSimDock-part1.sdf and HSPCA.eSimDock-part2.sdf. A plot below demonstrates that eSimDock did a fairly good job estimating binding affinity; a Pearson correlation coefficient between experimental and predicted ln(Ki) is 0.697.

 

 

© Michal Brylinski
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