Fragments of high MedChem tractability
1 920 compounds
Fragment screening usually provides high numbers of hits and is one of the most affordable approaches to start drug discovery. However, subsequent steps involving hit-to-lead optimization may be challenging and require significant resources. It’s even more painful when efforts result in false positives.
We have designed a new fragment library specifically addressing the quality of decision making when evaluating hits. Our High Fidelity Fragment Library features high medchem tractability enabling researchers to grow interesting hits with confidence.
High medchem tractability of this set was achieved through structure review and selection by FBDD experts at Takeda and Carmot Therapeutics. In particular, we would like to thank Dr. Derek Cole, Dr. Dan Erlanson, Dr. David Lawson and Dr. Xiaolun Wang for their involvement in the design of our High Fidelity Fragment Library.
High quality: All compounds selected for this library passed turbidity tests to assure high solubility in water at 1 mM; all aggregators were filtered out. In addition, the fragments in this set were screened by surface plasmon resonance (SPR) to remove any false positive fragments. SPR screening was kindly provided by Dr. Delphine Collin at HarkerBio.
Optimal molecular properties: Fragments in this set all have 9–16 heavy atoms, are moderately complex and have suitable physiochemical and shape profiles.
Our High Fidelity Fragment Library is available for prompt delivery in various formats. The most popular library options are listed below:
Typical Formats
Catalog No.
HFF-1920-Y-10
Compounds
1 9206 plates
Amount
10 µL of 100 mM DMSO stock solutions
Plates and formats
384-well microplates, Echo qualified Labcyte LP0200
Price
Catalog No.
HFF-1920-Y-25
Compounds
1 9206 plates
Amount
25 µL of 100 mM DMSO stock solutions
Plates and formats
384-well microplates, Echo qualified Labcyte PP0200
Price
Catalog No.
HFF-1920-X-50
Compounds
1 92024 plates
Amount
50 µL of 100 mM DMSO stock solutions
Plates and formats
96-well plates, Greiner, first and last columns empty
Price
Catalog No.
HFF-1920
Compounds
1 920
Amount
Custom
Plates and formats
Any custom format
Price
Download SD file
Library code: HFF-1920
Version: 31 January 2023
1 920 compounds
at 100 mM in DMSO
Library design
A complex iterative approach has been applied in the design of this library. Fragment selection was made from over 260k Ro3-compliant compounds in Enamine’s stock collection. All industry recommended medchem filters, including PAINS, were applied. Diversity selection was performed using clustering algorithm and manual review of identified clusters to select the most representative structure within each cluster.
All compounds were tested for solubility in water and aggregation by laser nephelometry to remove compounds with solubility issues. The resulting set of fragments was then tested in clean SPR screens to exclude SPR “sticky” compounds.
The selection process and resulting molecular parameters of our High Fidelity Fragment Set are described in the following scheme:
Molecular properties
