Fluorine Fragment Library

As a powerful tool used in fragment-based lead discovery, fragment screening based on ¹⁹F NMR ligands serves as a very effective method for rapid and sensitive detection of hits. Compare to traditional ¹H NMR, ¹⁹F NMR screening method is a faster and more accurate technique. Moreover, similar hit rates can be obtained by applying both fluorine-labeled fragments library and non-fluorinated fragments library. Scientists have established a library of fluorine fragments to target fluorine-philic sites in proteins. BOC Sciences has developed the Fluorine Fragment Library with the use of fluorine nuclei as a detection tool.

Advantages of Fluorine Fragment Library

• Explore a broader chemical space
• Provide valuable information and early SAR
• Fast and accurate

Figure 1. A flowchart of FBDD. (Qingxin, L. 2020)

Fluorine Fragment Library Characteristics

At BOC Sciences, our novel ¹⁹F NMR Fluorine-containing Fragment Library contains more than 6,500 fragments, which is provided as 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 Fluorine Fragments characteristics

Features of Fluorine Fragment Library

• Compounds containing any atom different to O, N, C, H, Br, I, Cl, F, S, or P are removed
• All the fragment molecules contain at least one aliphatic or aromatic ring
• We carefully eliminate the compounds with reactive functional groups bearing the risk of covalent binding to the target protein
• Compounds with functionalities that can cause undesirable effects such as: Cancerogenic, Toxicity, ADME problems, False positives are removed
• Mixtures of diastereomers, and molecules that tend to aggregate are also not included in our library
• The fragment selection emphasizes high structural quality, easy performance and interpretation of ¹⁹F NMR screening results
• Very simple/trivial core with overused chemistry
• All the compounds possess more than two stereocenters which can present their rotators
• We can create a Diversity Screening Set containing structurally-diverse fluorinated fragments to provide the most-promising drug-like screening compounds
• A wide range of chemical structure dissimilarity and are compliant with in-house PAINS structural filters
• Fluorine Fragment Library for FBDD, mainly guided by the well-known Rule of Three
• No metals or reactive compounds, no unwanted chemical types and salts
• All compounds in this library have at least one mono fluoro or mono trifluoromethyl group
• ¹⁹F NMR chemical shifts are provided for all compounds
• All compounds can be used for cherry-picking

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 with a minimum purity of 90% assessed by ¹H NMR
• Analytical data is offered

BOC Sciences provides professional, rapid and high-quality services of Fluorine Fragment Library design at competitive prices for global customers. Personalized and customized services of Fluorine 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!