Figure 4
Success rates for a target prediction model (e.g. percentage of compounds for which at least one known target was ranked among the top 1, top 3 and top 5 positions) versus the maximum similarity between the individual query compounds and their closest related compounds in the reference data. Such plots are powerful tools to visualize a method’s capacity for inter- and extrapolation and help with the definition of the applicability domain.

Success rates for a target prediction model (e.g. percentage of compounds for which at least one known target was ranked among the top 1, top 3 and top 5 positions) versus the maximum similarity between the individual query compounds and their closest related compounds in the reference data. Such plots are powerful tools to visualize a method’s capacity for inter- and extrapolation and help with the definition of the applicability domain.

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