Figure 5.

A 2D scatter plot of SlogP and molecular weight for compounds that passed individual filters. We can see the impact of using filters on the chemical space as the Rule-of-3 (blue) is totally separated from the Rule-of-4 (purple) group. This is due to the strict molecular weight cut-off and the SlogP cut-off as we see horizontal and vertical lines indicating where the cut-offs are. Since Lipinski’s Rule-of-5 (green) allows one rule break per compound, we do not observe such strict horizontal lines and the chemical space after filtering is still very similar to the unfiltered (red) library.