At BOC Sciences, our teams can design and synthesize a high quality Solubility Fragment Library containing about 900 low molecular fragments with assured solubility in both DMSO (200 mM) and PBS buffer (1mM). Moreover, in order to provide chemical structure variety for your fragment screening project, BOC Sciences has employed multiple filtering tools to design the library.
Figure 1. DMSO Solubility Assessment for Fragment-Based Screening. (Baybeko, V.S.; et al. 2021)
Solubility Fragment Library Characteristics
At BOC Sciences, our Solubility Fragment Library contains more than 950 fragments, which is a served as a reliable source of high-quality fragments. Our scientific teams cooperate with leading experts in the field of FBDD to design and supply top-level fragment libraries, aiming to meet different requirement of each client.
Table1. The summary of the BOC Sciences Solubility Fragment Library characteristics
| Parameter | Value |
| MW | <300 |
| ClogP | ≤3 |
| Number of Rotatable Bonds | ≤3 |
| Number of H Donors | ≤3 |
| Number of H Acceptors | ≤4 |
| TPSA | 0-80 Å2 |
| Compounds with ‘undesirable’ functionalities | Removed |
| ChiralCenters | ≤4 |
| Fsp3 | ≥0.5 |
| Number of Rings | ≥1 |
| Number of Heavy Atoms | 9-24 |
| Experimentally Assured Aqueous Solubility | ≥1 mM |
| Solubility in DMSO | ≥200 mM |
| Diversity based on fingerprint distances | 0.89 |
| Number of clusters | 302 |
| Number of singletons | 180 |
| Sum of Halogen Atoms | ≤4 |
Features of Solubility Fragment Library
- The following compounds are carefully removed from the Solubility Fragment Library:
Compounds containing any atom different to O, N, C, H, Br, I, Cl, F, S, or P
Compounds do not have aliphatic or aromatic ring
Compounds containing more than 4 halogen atoms
Compounds containing reactive functional groups that bear the risk of covalent binding to the target protein
- We create a Solubility Fragment Library for FBDD which complies with well-known Rule of Three
- Multiple filtering criteria (physical and chemical filters) are applied to BOC Sciences General Fragment Library to generate a high quality Solubility Fragment Library
- The undesirable function is eliminated by applying PAINS and our unique in-house medicinal chemical filters
- Cherry-picking service is also proved according to your specific demand
Figure 2. The class landscape for the PICT dataset. Blue and red zones are populated by insoluble and soluble molecules, respectively. Green and yellow zones contain a mixture of soluble and insoluble compounds. (Baybeko, V.S.; et al. 2021)
What We Deliver
- Delivered within 2 weeks and is available for prompt delivery in various formats
- 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 available
BOC Sciences provides professional, rapid and high-quality services of Solubility Fragment Library design at competitive prices for global customers. Personalized and customized services of Solubility Fragment Library design can 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
- Baybeko, V.S.; et al. DMSO Solubility Assessment for Fragment-Based Screening. Molecules. 2021. 26(13): 3950.
