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General Fragment Library

Fragment-based lead discovery (FBLD) is an efficient modern approach to drug discovery. It is based on screening relatively small fragment libraries (typically, a few thousand compounds) and identification of potential hits that may bind only weakly to the biological target (millimolar affinities can be considered significant enough). The reduced size and complexity of those molecules allow more efficient chemical space sampling. The subsequent growing and/or combining of the fragments leaves more opportunities to produce a lead with a higher affinity and improved physicochemical properties [1-5].

The Life Chemicals General Fragment Library comprises about 61,500 fragments with MW ≤ 300 and ClogP ≤ 3.0, readily available in stock for fragment-based drug discovery projects. All reactive and unstable molecules were filtered out.

Additionally, two non-overlapping Diversity Screening Sets of 3,200 and 1,600 structurally-diverse fragments were prepared to provide the most-promising drug-like screening compounds for fragment-based lead generation in a convenient manner. These fragment-like molecules possess a wide range of chemical structure dissimilarity and are compliant with in-house MedChem and PAINS structural filters [6-7]. The fragment compounds in these two screening setsare complementary and do not overlap, so they can be combined to create a more extensive fragment diversity library of 4,800 screening compounds.

Our chemical space is further expanded by the Collection of Tangible Fragments of over 230,000 virtual fragment-like molecules to be readily synthesized through in-house developed and validated synthetic procedures (feasibility over 75%).

The compound selection can be customized based on your requirements, cherry picking is available.

Please, contact us at orders@lifechemicals.com for any additional information and price quotations.

Explore also our Pre-plated Fragment Screening Sets.

General Fragment Library representative compounds

Figure 1. Representative fragment molecules from General Fragment Library 

References

  1. Erlanson D. A.; McDowell R. S.; O’Brien T. J. Med. Chem. 2004, 47, 3463-3482
  2. Rees D. C.; Congreve M.; Murray C. W.; Carr R. Nat. Rev. Drug Discovery 2004, 3, 660-672.
  3. Ohlson S1, Duong-Thi MD2. Fragment screening for drug leads by weak affinity chromatography (WAC-MS) // Methods. 2018 Aug 15;146:26-38. doi: 10.1016/j.ymeth.2018.01.011.
  4. Ray PC, Kiczun M, Huggett M, Lim A, Prati F, Gilbert IH, Wyatt PG. Fragment library design, synthesis and expansion: nurturing a synthesis and training platform // Drug Discov Today. 2017 Jan;22(1):43-56. doi: 10.1016/j.drudis.2016.10.005.
  5. Williams G1, Ferenczy GG2, Ulander J3, Keserű GM4. Binding thermodynamics discriminates fragments from druglike compounds: a thermodynamic description of fragment-based drug discovery // Drug Discov Today. 2017 Apr;22(4):681-689. doi: 10.1016/j.drudis.2016.11.019.
  6. Bruns R. F.; Watson I. A. Rules for identifying potentially reactive or promiscuous compounds. J. Med. Chem. 2012, 55, 9763–9772.
  7. Baell J. B.; Holloway G. A. New substructure filters for removal of pan assay interference compounds (PAINS) from screening libraries and for their exclusion in bioassays.J. Med. Chem. 2010, 53, 2719–2740.
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