9.1. Random library generation

In the choose randomly generation mode, ilib diverse randomly selects fragments of all groups withthe probability defined by the % indication to the left of each entry of the fragment list. This mode provides highest diversity for generated libraries and requires only minimal setup expenditure.

To run random library generation, perform the following steps:

1. Select the number of fragments in the number of fragments to use scale to define the size of the generated molecules. For drug-like molecules, the default value in ilib diverse equals 3.
2. Use the checkboxes in front of every group and fragment to select fragments/groups you want to be have integrated into your generated molecules
3. Select the weight of the used fragments (you may wish to use the startup defaults of the drug-like or lead-like set).
4. Select the reactivity of the atoms (you may wish to use the startup defaults of the drug-like or lead-like set).
5. Select your preferred chemical modification rates in the process panel (e.g. 20% each).
6. Choose your preferred filter (e.g. Lipinski's Rule of Five) from the filter set to adjust the properties of generated compounds.
7. Select your individual stereo chemistry settings (e.g. assign mixed)
8. Select the number of molecules to generate (e.g. 1000).
9. Select a library name and output folder.
10. Select the output file format.
11. You may now wish to get a preview: Select the preview button .
12. Start the library generation with the generate button .

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