Figure 3.

(A) The average descriptor value with SD of the No. of rotatable bonds for the unfiltered and filtered libraries. The graph bears resemblance to the other graphs where Ro3 and Ro4 stand out, with the other filters having average values close to the unfiltered library. (B) The average descriptor value with SD of the No. of HBD. We see that molecules that pass the aggregators filter have a slightly higher value of hydrogen bond donors. What is interesting is also the fact that the Ro4 scores lower than the average, despite having molecules that are larger and contain more N and O atoms which are usually involved in hydrogen bonding (Figure 4). (C) The average descriptor value with SD of the No. of HBA before and after filtering of the library. The Ro3 filter has a significantly lower value as its aim is to find the starting fragments from which the molecule is built. This usually leaves space for the attachment of desired functional groups to the fragment, but as a result the number of HBA is lower. (D) The average descriptor value with SD of the No. of rings present before and after filtering of the library. As Ro4 shifts the chemical space towards larger molecules the number of rings increases as well. The opposite happens with Ro3 where the small molecular weight does not allow for a large number of rings to be present.