Currently commercially available fragment libraries are dominated by planar rod-shaped compounds. Scientists have found that adding shape descriptors when designing fragments can lead to a broader coverage of chemical space and allow to increase diversity without increasing complexity. Combining our knowledge of biology and synthetic chemistry, BOC Sciences can created a set of fragment-like molecules with remarkable shape diversity.
Figure 1. (A) Molecular shape distribution of the 281 fluorinated fragments was assessed using normalized moments of inertia plots of the fragment library(top) and molecules from the ZINC database fragment set (bottom). (B) The diversity of the library is displayed for a selection of molecular descriptors. (Aretz, J.; et al. 2016)
Shaped Fragments Library Characteristics
At BOC Sciences, our Shaped Fragments Library contains more than 500 fragment molecules, which is a reliable source of high-quality fragments. We 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 Shaped Fragments Library characteristics
| Parameter | Value |
| MW | 110-300 |
| logP | ≤3 |
| Number of Rotatable Bonds | ≤3 |
| Number of H Donors | ≤3 |
| Number of H Acceptors | ≤3 |
| Compounds with ‘undesirable’ functionalities | Removed |
Features of Shaped Fragments Library
- We create a Shaped Fragments 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 our Shaped Fragments Library
- The undesirable function is eliminated successfully by applying PAINS and our in-house medicinal chemical filters
- Similarity analysis reveals the novelty and uniqueness of BOC Sciences Shaped Fragments compared with commercially available collections
- All compounds are ready for cherry-picking
Figure 2. Shape analysis (left) and similarity analysis (right) of BOC Sciences shaped fragments.
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 delivered
BOC Sciences provides professional, rapid and high-quality services of Shaped Fragments Library design at competitive prices for global customers. Personalized and customized services of Shaped Fragments 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
- Aretz, J.; et al. Computational and experimental prediction of human C-type lectin receptor druggability. Frontiers in Immunology. 2014, 5(5): 323.
