Fsp3-enriched Fragment Library

Introduction of Fsp³

In the initial stage of drug discovery, the drug-likeness of a compound is a key factor, which can be defined as the similarity between a compound and a drug candidate. Chemical structures with enhanced 3D shapes have attracted great attention from medicinal chemists. Therefore, the investigation of three-dimensional characteristics of molecules has become more and more important, and scientists have proposed many 3D descriptors. Among them, Fsp³ refers to the proportion of sp³ carbon atom in the total carbon. This descriptor has been widely used as an indicator to describe the complexity of a compound. In addition, Fsp³can also be used to predict molecular properties and contribute to the discovery of new drugs.

BOC Sciences has been committed to working on the synthesis of new sp³-rich heterocycles and the expansion of spirocyclic chemistry. Our research in this field enables the synthesis of a large number of 3D-shaped molecules. Our Fsp³-enriched Fragment Library contains the synthesis of derivatized series of aliphatic and sterically hindered nuclei, leading to many readily available analogs which is the key point for fragment hit optimization and subsequent stages.

Figure 1. Examples of two approaches to upgrading fragments into lead molecules. (Hillertz, P. 2010)

Fsp³-enriched Fragment Library Characteristics

At BOC Sciences, our Fsp³-enriched Fragment Library contains more than 15,000 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 different requirement of each client.

Table1. The summary of the BOC Sciences Fsp³-enriched Fragment Library characteristics

Features of Fsp³-enriched Fragment Library

• A comprehensive structural analysis is performed on the approved drugs and the relationship between molecular complexity and the pharmacological promiscuity of drug-like compounds is well determined
• The set of the compounds with a relatively high Fsp³ values are superimposed and Rule of Three compliant dataset is refined with our strict in-house filters
• TPSA 90 Å2 cut-off value is applied to produce our advanced Fsp³ enriched fragment subset
• PAINS and our well developed toxicophore and unwanted functional filtering are also applied to ensure that ‘ugly’ compounds are discarded successfully
• K-mean clustering of preselected 8000 3D fragments has been carried out using NPR1/2 values
• Only centroid molecules are included in the library, PMI plot 2

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 Fsp³-enriched Fragment Library design at competitive prices for global customers. Personalized and customized services of Fsp³-enriched 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!