9.4. Focused Library Creation

This example will show you how to make use of ilib diverse's flexible flask feature (ordered groups mode) using customized reactivities. The aim is to produce alcohol-amine derivatives of chlorobenzene: alcohols selectively substituted in para position and amines selectively in ortho position.

1. Set the number of fragments to use to 3.
2. Select chlorobenzene in the benzene group and add it to flask number one.
3. While chlorobenzene is still selected in the fragments view, click to start the atom property editor.
4. Select the para-position carbon of chlorobenzene and increase the reactivity to 5.
5. Select the ortho-position carbon of chlorobenzene to set the reactivity to 2. Close the editor.
6. Put the alcohols group into flask 2 and the amines group into flask 3.
7. The higher reactivity score for the para position will force para substitution of the first added fragment, which in this example are the alcohols.
8. Make a preview of your compound library. Now, you have a set of selectively substituted chlorobenzene derivatives.
9. Enter your preferred number of molecules to generate, output folder, library name and file format and click on the generation button .