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Fragment Libraries

Are you looking for high quality, novel fragments to complement your in-house fragment collections?

Bionet has over 3,000 diverse fragments that are unavailable from other commercial suppliers.

Key Organics has created an enhanced Bionet Fragment Library Ro3. These compounds will greatly appeal to all discovery scientists in the pharma and agrochemistry sectors.

Rationale
The Bionet Fragment Library Ro3 encompasses 6,355 carefully selected diverse fragments which have been rigorously chosen for their suitability for fragment based screening applications and further chemical elaboration. It has been established that 3,228 of these fragments are uniquely available through Bionet based on a comparison with commercially available libraries containing >8 million compounds.

All the fragments obey the 'Rule of three'(¹) and both solubility(²) and topological polar surface area (TPSA) descriptors have been calculated. 




Pre-plated sets of 500 and 1,000 compounds are available ex-stock for same day dispatch; alternatively customers can cherry pick from the entire fragment collection (currently totalling 6355 fragments).

Bionet Fragment Library Ro3 Cluster Analysis

Clustering analysis of the Bionet Fragment Library Ro3 reveals high diversity in the collection. Compounds were fingerprinted with bit-packed MACCS keys(³) and then Jarvis-Patrick clustering was applied with a Tanimoto similarity metric using an 85% threshold for similarity and cluster overlap. The results of this procedure are shown in the table below. There are significant numbers of singletons, illustrating the diversity of the Bionet Fragment Library Ro3 collection.




Bionet also offers the Bionet Fragment Library Extended Set which targets the requirements of fragment optimization. With over 23 years of expertise in providing novel screening compound design and synthesis, Key Organics is well qualified to provide fragment libraries based around any fragment of interest, as well as fragment linkage strategies.

Contact us for solubility/TPSA data and fragment pricing information

(1) Congreve M, Carr R, Murray C, Jhoti H (2003) Drug Discovery Today 8, 876-77. (2) Hou, T.J., Xia, K., Zhang, W., Xu, X.J. (2004) ADME Evaluation in Drug Discovery. 4. Prediction of Aqueous Solubility Based on Atom Contribution Approach J. Chem. Inf. Comput. Sci. 44, 266-27. (3) Analysis conducted using MOE (Chemical Computing Group Inc.

Adaptability is the Key

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