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

Parameter	Value
MW	100-300
logP	≤3
Number of Rotatable Bonds	≤3
Number of H Donors	≤3
Number of H Acceptors	1-3
TPSA	0-100 Å²
Compounds with ‘undesirable’ functionalities	Removed
ChiralCenters	≤4
Fsp³	≥0.5
Number of Rings	≥1
Number of Heavy Atoms	9-24

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

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

Reference

Gustav, R.; et al. Antibody Fragments and Their Purification by Protein L Affinity Chromatography. Antibodies. 2015. 4(3): 259-277.

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Services Based on the Chemical Library Design Platform

BOC Sciences has rich experience in working with global customers in custom library synthesis of compounds and generating small to medium-sized libraries of target compounds. Our knowledge in generating a large number of target molecules in a remarkably shorter time enables quick biological screenings for affinities. With the target properties in mind, we deliver target molecules, by applying our extensive knowledge in drug discovery.

Our mission is to provide clients with a professional chemical library design platform. Empowered by high-quality services and effective research solutions, we are committed to helping customers achieve effective and successful research goals.