2. The ilib diverse Fragment Set
ilib diverse uses novel algorithms for combining chemical fragments to form molecules. The program is shipped with two basic fragment sets: the drug-like and the lead-like fragment set.
The drug-like fragment set is a customized pool of fragments for the generation of highly diverse drug-like compounds. As an addition, special fragments have been included as "pharm-groups" (e.g. cephem or phenotiazine). However, since these fragments are usually assigned to special drug types, they have been deselected by default. The lead-like fragment set is designed to generate molecules with low molecular weight and, additionally, includes fragments that are likely to be replaced during the further drug optimization process (e.g. to achieve higher metabolic stability).
The drug-like fragment set is used as default and can be restored anytime by selecting the restore factory default fragments and settings menu item.