5.1. The ilib diverse combination mode panel
5.1.1. The number of fragments to use scale
The number of fragments to use scale in the combination mode panel specifies the size of generated molecules. It defines the number of fragments that are combined to a compound. For drug-like compounds, generation default equals 3.
5.1.2. Fragment combination modes
ilib diverse supports two combination modes:
- the choose randomly mode and
- the ordered groups mode.
The choose randomly combination mode
In the choose randomly combination mode, ilib diverse randomly selects fragments of all groups with the probability (i.e. the weight) being defined by the % indication to the left of each entry of the fragment list. This mode provides highest diversity for generated libraries. For details on random library generation see chapter 7.1.
The ordered groups combination mode
The ordered groups combination mode allows advanced users to influence the fragment selection by the compound generator. ilib diverse's flask system allows you to fill up to ten flasks with various fragments and fragment groups. A defined number of fragments of each flask is then used to calculate molecules. For details on ordered groups library generation see chapter 7.2.