Prestwick Drug-Fragment Library: 1456 fragments arising from smart fragmentation of approved drugs
Acknowledged as powerful tool for successful identification of lead series, fragment-based drug design is widely implemented in industry and academia. The fragment-based drug discovery (FBDD) has emerged as an alternative approach to traditional lead identification via high-throughput screening. Unlike other screening approaches, FBDD identifies smaller compounds, which bind to different parts of a biological target.
The primary rationale for fragment-based screening is that the identified hits give access to a broader chemical space while screening a limited number of compounds. FBDD gives a better chance for the final lead compound to have standard drug-likeness parameters. On the other hand, they are simpler molecules (fragments) with fewer unavoidable interactions and, thus, a much better possibility of orienting within the binding site favorably.
To meet researchers’ expectations in this field, an in-house team of medicinal chemists has designed a unique collection of 1456 small molecules (MW<300) arising from the smart fragmentation of approved drugs (1500 drugs, up to year 2016).
Prestwick Drug-Fragment Library: key features
- Balanced set of Ro3 compliant (55%) and Ro3 non-compliant (45%) fragments
- Good coverage of lead-like diversity space
- High-quality hits increased by using fragments derived from approved drugs
- Rapid follow-up on primary hits possible
- Experimental solubility in DMSO (100 mM) and PBS (1 mM) assessed
- Purity 95%+ (H NMR spectrum and LC/MS available)
- Mean MW: 182
- 56% of fragments are exclusive to the Prestwick Drug-Fragment Library and cannot be found in any other major supplier of fragment libraries
- >80% of the recent approved drugs contain at least one of the Prestwick Drug-Fragments.
Prestwick Drug Fragment Library: Examples
Prestwick Drug-Fragment Library: how provided?
| Format | Comments | |
|---|---|---|
| Core set 480 cpds |
|
Representative set of the entire library Ready for Screening Highly recommanded for rapid outcomes |
| Complete library |
|
Available for cherry picking |
| Customized set |
|
Selection based on your own criteria (physicochemical properties, substructure or similarity search) |
| In any case: Resupply guaranteed up to 100mg |
Prestwick Drug-Fragment Library: application
- Fragment-based screening using X-ray crystallography, NMR, SPR, High-concentration bioassay, …
- HTS for small molecules
- Screening on living cells or cell lysates for target identification & validation
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