Universal Fragment Library

Fragment-based drug discovery (FBDD) has become an alternative to traditional high-throughput screening (HTS) method, BOC Sciences provides dozens of collections of small molecules for FBDD. These low-molecular-weight fragments are ideal for screening clinical candidates with favorable drug properties, and more and more compounds screened by FBDD are entering to the clinical stage. Here, we present the design and assembly of a novel, representative, and chemically diverse Universal Fragment Library which is consist of various libraries, which represent the available fragment chemistry and are highly diverse in terms of their 3D-pharmacophore variations.

Figure 1. A fragment-based approach, ‘biofragments’, can be used to assign functions to unknown proteins. (Kirsty, J.; et al. 2016)

Our Services

To make it easier and better for researchers, BOC Sciences has designed a Universal Fragment Library containing multiple compound collections. We have prepared the most convenient services for you.

General Fragment Library

Our scientific staffs have created a General Fragment Library by using a set of molecules with similar fragments. The chemical space is allowed to be further expanded via our collection of virtual fragment-like molecules which are readily synthesized through our in-house developed and validated synthetic procedures.

Ultimate Fragment Library

At BOC Sciences, the Ultimate Fragment Library is developed by applying the ultimately refined fragment picking technique. The Rule of Three and the TPSA ≤ 80 Å2 cut-off are applied to establish this unique library, aiming to generate mall-molecule compounds with improved ADME profile for efficient lead identification.

Fragment Library with Experimental Solubility

An early assessment of solubility in drug discovery projects can offer valuable information for better interpretation of screening results and the design of new molecules. Given the importance of the solubility of fragments in fragment-based screening technology, we have performed DMSO solubility measurement, thermodynamic solubility test in PBS and kinetic solubility evaluation in PBS to conduct a library containing highly soluble fragments.

Diversity Screening Subsets of Soluble Fragments

Fragment solubility plays an essential role in performing measurement of binding interactions at higher concentrations to avoid generating false hits. Our teams utilize comprehensive structural and chemoinformatics-based analysis methods and experimental solubility evaluation to design and synthesize a new diversity-oriented fragment compound screening set with experimental solubility data.

Fsp³-enriched Fragment Library

A higher Fsp³ as well as low molecular weight and ClogP values can increase the bioavailability and specificity of compounds, which make them more attractive for drug discovery process. We fully consider the comprehensive structural analysis of approved drugs and determination of relationships between molecular complexity and pharmacological promiscuity of drug-like compounds. BOC Sciences therefore has applied the Fsp³ cut-off at 0.45 to the Fsp³-enriched Fragment Library construction.

3D-shaped Fragment Library

Molecular shape has prove to be one of the key factors in biomolecular recognition and its affinity to the binding site. Moreover, a molecule with higher three-dimensionality (3D) is a desirable drug candidates. Our chemists have carefully created a 3D-shaped Fragment Library employing a diversity of physicochemical properties and descriptors which can be used to evaluate3D-dimensionality and diversity of the molecules.

Low MW Fragment Library

Compared with higher molecular weight, an important advantage of screening low MW fragments is the improved hit rate resulting from screening such small compounds. Our well-designed Low MW Fragment Library enables to cover a wider chemical space and is easier for structural optimization. In addition, we also construct an additional MiniFrag Library containing ultra-low-molecular-weight fragments which are called ‘minifrags’.

Shaped Fragments Library

With our professional knowledge of biology and synthetic chemistry, BOC Sciences has constructed a collection of fragment-like molecules with remarkable shape diversity. Our experts add various shape descriptors upon designing fragments which can result in broader coverage of chemical space. The novelty and uniqueness of BOC Sciences Shaped Fragments has been demonstrated by the similarity analysis results.

Essential Fragment Library

Aiming to find a series of novel targets in initial screening campaigns, Essential Fragment Library is constructed through the validation of water solubility and chemical stability in buffer solution. Our Essential Fragment Library is suitable for multiple screening assay technologies and can help to increase hit identification significantly.

High Fidelity Fragment Library

BOC Sciences has established a High Fidelity Fragment Library, aiming to improve the accuracy of decision-making when evaluating hits. A diversity of filters commonly applied in the industry are employed, and our experts also design various complex clustering algorithms to select the most representative structure within each cluster. Our unique library therefore possesses high medical chemistry tractability and optimal molecular properties.

Saturated Fragments Library

Structural motifs with high content of sp³-hybridized carbon atoms and chiral centers are widespread in clinically evaluated drug compounds. Given the complexity and the presence of chiral centers closely related to the success of novel drug discovery, we are committed to building a Saturated Fragments Library. In addition, we also carry out similarity analysis to reveal high dissimilarity.

Solubility Fragment Library

Our high quality Solubility Fragment Library contains low molecular fragments with assured solubility in both DMSO (200 mM) and PBS buffer (1mM). Different filtering criteria (physical and chemical filters) are employed to generate the library which complies with well-known Rule of Three.

What We Deliver

• A number of high-quality Universal Fragment Libraries different in size and design intention
• Comprehensive support in developing your hit compounds
• All compounds have a minimum purity of 90% assessed by ¹H NMR
• Analytical data is available

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