Fragment Libraries

All-purpose fragment library sdf

Fragment-based drug discovery (FBDD) has been a tool for discovering new lead compounds. FBDD develops rapidly: two drugs have already been approved and more than thirty drug candidates have entered the clinic. We have created an all-purpose fragment library of 6171 substances. The library is thought to be a valuable starting point for any FBDD related project.

Fluorine fragment library sdf

19F NMR-based fragment screening has been a method for searching for new F-containing fragment hits. The method is also widely employed as a tool for probing a structure–activity relationship (SAR) in the hit-to-lead pathway.1,2 Understanding its significance, we have created fluorine fragment library selecting molecules with a single-type fluorine group. The library comprises 580 substances with fragment-like physicochemical profiles.

“High Fsp3” fragment library sdf

Fragment-like molecules with a high content of sp3-hybridized carbon atoms have been widely employed in recent fragment-based drug discovery projects because «escape from flatland» principle has had a significant influence on searching for new hits3. Our “high Fsp3” library consists of 1855 fragments with mostly saturated carbon atoms.

Spiro fragments library sdf

Not only fraction of sp3-hybridized carbons may be important, but also rigidity of the molecule, its unability to take many conformations, and its spherical profile. Our set contains 231 fragment-like compounds that possess a spirocyclic moiety.

“Special selection” fragment library sdf

Recent reports have suggested more strict than “rule of 3” criteria for fragment libraries to effectively afford hits4,5. In FCH group, we have prepared a “special selection” library of 968 molecules that meet these strict criteria.

Fragment-like amines sdf
Fragment-like acids sdf

We have created two sets of polar fragments: carboxylic acids and primary and secondary amines. The presence of carboxylic or amino group might serve as a good starting point for growing a fragment to lead molecule. The acids set contains 795 compounds, the amines set – 705 compounds.

Amino acid fragments sdf

A collection of 200 unnatural amino acids, which have a potential usage in mimicking peptide bonds or the PPI studies. All compounds meet “rule of 3”.

We deliver our compounds in various formats: in dry powders/solutions placed in vials/microtubes/plates (96 or 384 wells).

1Vulpetti, A.; Dalvit, C., ChemMedChem 2013, 8, 2057–2069
2Jordan, J.et al,  J. Med. Chem. 2012, 55, 678–687
3Lovering et al,  J. Med. Chem. 2009, 52, 6752–6756
4C. W. Murray, D. C. Rees, Angew. Chemie Int. Ed. 2016, 55, 488–492
5G. M. Keserű et al, J. Med. Chem. 2016, 59, 8189–8206