FDA Fragments, Redundant

fragments_under_150.pdb.zip: A zip file containing ligands in the pdb format.

A library of 30,184 small-molecule fragments, all less than 150 daltons in weight, derived from FDA-approved compounds using the python script fragmentizer. Redundant fragments were not removed, so that common fragments present in FDA-approved drugs are overrepresented.

FDA Fragments, Unique

unique_fragments_under_150.pdb.zip: A zip file containing ligands in the pdb format.
unique_fragments_under_150.pdbqt.zip: A zip file containing ligands in the pdbqt (AutoDock) format.

A library of 4,544 unique small-molecule fragments, all less than 150 daltons in weight, derived from FDA-approved compounds using the python script fragmentizer. Redundant fragments were removed.