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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.

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:

Catalog ID
Compounds
Plates
Amount
Format
Price

Catalog ID

HFF-1920-Y-10

Compounds

1 920

Plates

6

Amount

10 µL of 100 mM DMSO stock solutions

Plates and formats

384-well microplates, Echo qualified Labcyte LP0200

Request a quote

Request a quote

Catalog ID

HFF-1920-Y-25

Compounds

1 920

Plates

6

Amount

25 µL of 100 mM DMSO stock solutions

Plates and formats

384-well microplates, Echo qualified Labcyte PP0200

Request a quote

Request a quote

Catalog ID

HFF-1920-X-50

Compounds

1 920

Plates

24

Amount

50 µL of 100 mM DMSO stock solutions

Plates and formats

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

Request a quote

Request a quote

Catalog ID

HFF-1920-X-100

Compounds

1 920

Plates

24

Amount

100 µL of 100 mM DMSO stock solutions

Plates and formats

96-well microplates, Greiner, 80 compounds per plate

Request a quote

Request a quote

Please request for any other options through our contact form. We will be happy to deliver our library in any convenient for your project formats.

Library Design

A complex iterative approach has been applied in the design of this library. Fragment selection was made from over 110k 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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