Diversity Screening Subsets of Soluble Fragments

Fragment-based drug discovery (FBDD) has proven to be an efficient and cost-effective approach which is applicable to most common protein targets, such as kinases or proteases. The key feature of the FBDD technology is to start discovery from the identification of low-molecular-weight compounds that bind to biomolecules of interest. In order to avoid producing false results, fragment solubility is taken into account when performing measurement of binding interactions at higher concentrations. Therefore, the design of high-quality fragment screening libraries with the application of comprehensive structural and chemoinformatics-based analysis, and experimental solubility evaluation is of vital importance. BOC Sciences is able to design and synthesize a new diversity-oriented fragment compound screening set with experimental solubility data, which provides an effective starting point for FBDD research projects.

Figure 1. Overview of fragment-based discovery. (Fischer, M.; Hubbard, R. E. 2009)

Diversity Screening Subsets of Soluble Fragments Characteristics

At BOC Sciences, our Diversity Screening Subsets of Soluble Fragments contain more than 2000 fragments, which is the largest and most 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 needs of each client.

Table1. The summary of the BOC Sciences Diversity Screening Subsets of Soluble Fragments characteristics

Features of Diversity Screening Subsets of Soluble Fragments

• The following compounds were removed from our Diversity Screening Subsets of Soluble Fragments:

1. Any atom different to O, N, C, H, Br, I, Cl, F, S, or P
2. Compounds that do not contain at least one aliphatic or aromatic ring
3. Compounds with more than 4 halogen atoms
4. Compounds that have reactive functional groups bearing the risk of covalent binding to the target protein
5. Reactive molecules, PAINS, redox-active molecules, aggregator compounds have been removed from the library
• Optimized size

Screening pools of 1,280, 960 and 320 drug-like low molecular weight fragments

• High structural diversity

Average Tanimoto index<0.53 diversity="">47%)

• Ensured 200mM solubility in DMSO solution through experiments
• Drug-like physicochemical properties
6. Compliance with the Rule of Three
7. Optimal molecular complexity

• No PAINS, REOS or toxic substances/unwanted functions: filtered by previously reported and internally developed pharmaceutical chemical filters
• Support various formatting

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 Diversity Screening Subsets of Soluble Fragments design at competitive prices for global customers. Personalized and customized services of Diversity Screening Subsets of Soluble Fragments 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!