Fragmeter
This illustration shows a workflow that is implemented in the ChemicalToolBoX. It fragmentizes an input library according to predefined rules (e.g. RECAP) and labels the broken bonds (red dots). In the next step it merges the fragments according to predefined synthetic rules to form new promising compounds that enlarge the known chemical space. The fragmentation of 1,425 approved drugs yields 1,895 unique fragments that build the foundation of 150,642 unique drug-like compounds.
Input Molecules
Fragments
Merging of Fragments
About Galaxytools
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