High Fidelity Fragment Library

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.

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We have designed a new fragment library specifically addressing the quality of decision making when evaluating hits. Our High Fidelity Fragment Libraryfeatures high medchem tractability enabling researchers to grow interesting hits with confidence.

High medchem tractabilityof 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.
Compounds
Amount
Format
Price

Catalog No.

HFF-1920-Y-10

Compounds

1 920
6 plates

Amount

10 µL of 100 mM DMSO stock solutions

Plates and formats

384-well microplates,
Echo qualified Labcyte LP0200

Price

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Catalog No.

HFF-1920-Y-25

Compounds

1 920
6 plates

Amount

25 µL of 100 mM DMSO stock solutions

Plates and formats

384-well microplates,
Echo qualified Labcyte PP0200

Price

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Catalog No.

HFF-1920-X-50

Compounds

1 920
24 plates

Amount

50 µL of 100 mM DMSO stock solutions

Plates and formats

96-well plates, Greiner,
first and last columns empty

Price

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Catalog No.

HFF-1920

Compounds

1 920

Amount

Custom

Plates and formats

Any custom format

Price

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Library Design

A complex iterative approach has been applied in the design of this library. Fragment selection was made from over 206k 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

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