Saturated Fragments Library

The medicinal chemistry community has aware of the value of tracking computational physical properties, such as molecular weight, topological polar surface area, rotatable bonds, and hydrogen bond donors and acceptors. Scientists have proposed two simple and interpretable methods to measure the complexity of molecules prepared as potential drug candidates. The first is the carbon bond saturation as defined by the fraction sp³ (Fsp³, where Fsp³=number of sp³ hybridized carbons/total carbon count). The second is whether there is a chiral carbon in the molecule. Structural motifs with high content of sp³-hybrid carbon atoms are widely present in clinically evaluated compounds. Increasing the average Fsp³ of the screening set is called ‘escape from the flat’.

Given the complexity (measured by Fsp³) and the presence of chiral centers related to the success as compounds transition from discovery, clinical testing to drugs, BOC Sciences can help to create a Saturated Fragments Library.

Advantages of Saturated Fragments Library

• With shift from the highly aromatic/olefinic compounds to the Fsp³-enriched ones, toxic properties of the drug candidates have had tendency to lower
• ADMET profiles have changed positively

Figure 1. Antibody fragments. (Gustav, R.; et al. 2015)

Saturated Fragments Library Characteristics

At BOC Sciences, our Saturated Fragments Library contains more than 3,000 fragments, 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 Saturated Fragments Library characteristics

Features of Saturated Fragments Library

• Multiple filtering criteria (physical and chemical filters) are applied to BOC Sciences General Fragment Library to generate a high quality Saturated Fragments Library
• The undesirable function is eliminated carefully by applying PAINS and our unique in-house medicinal chemical filters
• The library contains compounds that comply with ‘Rule of Three’ and has favorable physicochemical profiles (Figure 2, left)
• Similarity analysis have showed that the difference with the commercial fragment set is very high (Figure 2, right)
• Cherry-picking service is available

Figure 2. Distribution of Fsp³ (left) and similarity analysis (right) of BOC Sciences Saturated Fragments.

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 supported

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