9.2. Ordered groups mode

The ilib diverse ordered groups generation mode gives you access to advanced properties of library generation. Ordered groups mode allows you to define several flasks containing user-adaptable fragments or fragment groups. Thus, ilib diverse empowers you to generate highly specified compound libraries.

To run ordered groups library generation, perform the following steps:

1. Select the number of flasks 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. Select the first flask and fill it with fragments. Fragment groups are imported by clicking on the icon , single fragments with the icon . You can create multiple fragment selections as described in chapter 2.1. Be sure that all groups/fragments contained in flasks are selected (see groups/fragments view)
3. Fill all remaining flasks with fragments and fragment groups.
4. Select the weight of the used fragments (you may wish to use the startup defaults of the drug-like or lead-like set).
5. Select the reactivity of the atoms (you may wish to use the startup defaults of the drug-like or lead-like set).
6. Select your preferred chemical modification rates in the process area (e.g. 20% each).
7. Choose your preferred filter from the filter set to adjust the properties of generated compounds (e.g. Lipinski's Rule of Five).
8. Select your individual stereo chemistry settings (e.g. assign mixed)
9. Select the number of molecules to generate (e.g. 1000).
10. Select a library name and output folder.
11. Select the output file format.
12. You may now wish to get a preview: Select the preview button .
13. Start the library generation with the generate button .

previous | next