Fragment-based lead discovery is a novel lead discovery method. Scientists use this technology to screen much lower molecular weight (100-300 Da) compounds relative to HTS campaigns. Fragment-based hits are typically weak inhibitors which need to be screened at higher concentration using very sensitive biophysical detection techniques. In order to improve the Rule of Three parameters, BOC Sciences has prepared a high quality HTS Compound Collection which owns structurally-diverse screening compounds to help build the Ultimate Fragment Library that can cover broad chemical space and possess optimal physicochemical properties for medicinal chemistry and drug discovery projects.
Figure 1. Schematic depicting how a poised fragment library can be used to rapidly synthesize a follow-up library of analogues. (Cox, O. B.; et al. 2016)
Ultimate Fragments Library Characteristics
BOC Sciences has developed an Ultimate Fragment Library by obeying a heuristic rule called the Rule of Three. Various methods are applied to refine the fragment-like molecule collection, resulting in around 10,000 drug-like fragments. Physicochemical parameters of our well-designed Ultimate Fragment Library are summarized in the table below:
Table1. The summary of the BOC Sciences Ultimate Fragment Library characteristics
| Parameter | Value |
| MW | 150-300 |
| ClogP | -2-3 |
| Number of Rotatable Bonds | ≤3 |
| Number of H Donors | ≤3 |
| Number of H Acceptors | ≤3 |
| PSA | ≤80 |
| Number of Rings | 1-3 |
| LogSw | >-5 |
| Sum of Halogen Atoms | ≤1 |
| Compounds with ‘undesirable’ functionalities | Removed |
| Fsp3 | <1 |
| Benzene rings | ≤1 |
| S atoms | ≤1 |
Features of Ultimate Fragment Library
- Small-molecule compounds with improved ADME profile for efficient lead identification by fragment-based drug discovery and high-throughput screening
- The ultimately refined fragment picking approach is applied
- Solubility filtering is used to design this Fragment Screening Subset
- In-house developed filters, such as toxicophore and undesired functionalities, are available for the refinement of this fragment-like molecule collection
What We Deliver
- Delivered within 2 weeks in any customer-preferred format
- Powders, dry films or DMSO solutions formatted in vials, 96 or 384-well plates
- All compounds have a minimum purity of 90% assessed by 1H NMR
- Analytical data is provided
BOC Sciences provides professional, rapid and high-quality services of Ultimate Fragment Library design at competitive prices for global customers. Personalized and customized services of Ultimate Fragment Library design an satisfy any innovative scientific study demands. Our clients have direct access to our staff and prompt feedback to their inquiries. If you are interested in our services, please contact us immediately!
Reference
- Cox, O. B.; et al. A poised fragment library enables rapid synthetic expansion yielding the first reported inhibitors of PHIP(2), an atypical bromodomain. Chemical Science. 2016, 7.
