|Fragment-based screening libraries by Specs
Fragment-based drug discovery has developed into one of the sound pillars for providing small molecule lead compounds. Most often medicinal chemists are faced with the challenge of using information from high-throughput screening as well as other efforts to optimize and develop compounds with the best drug potential. However, with more than thirty compounds in clinical trials and at least one drug on the market whose origins can be traced to fragment-based approaches, the knowledge and applicability of this methodology has matured over the years.
Since fragments usually have a low molecular weight they tend to be more polar and soluble than larger drug-like molecules and are therefore thought to translate into compounds with favourable physicochemical properties. Commonly, fragments are defined as small molecules obeying the Congreve ‘Rule of three’ in which MW ≤ 300, the number of hydrogen donors & acceptors ≤ 3 and cLogP ≤ 3 rather than the more traditional Lipinski ‘Rule of five’. Applying these and other filters to our own compound repository, Specs’ Cheminformatics department has selected 4,532 compounds which is offered as a complete, off-the shelf, pre-plated fragment-based screening library. For more information on this and other specially designed libraries, please read our factsheet on Cheminformatics. The details of Specs fragment-based screening library are given below:
Download Fragment-based library (zipped SD-file)
If you have any questions regarding our fragment-based library or wish to receive information on any other of our services, please don’t hesitate to contact us through email@example.com
|published on: 12-Jul-16|