Low MW Fragment Library

The theoretical basis of fragment-based drug discovery (FBDD) is to screen out active fragment molecules and extend new drug molecules to obtain highly active drug candidates. Unlike screening millions of compound libraries that directly search for drug-size (drug-size, that is, molecules with the same size as the drug molecule), the essence of FBDD is not to screen analogs of known compounds but cultivate and design drugs. The latest trend in drug discovery has shifted to target leads with lower molecular weight and higher hydrophilicity. BOC Sciences has established Low MW Fragment Library and these compounds with low MW can cover a wider chemical space and are easier for structural optimization, showing a great potential for becoming medicine.

Figure 1. Fragment library and screening against DC-SIGN. (Pearce, N.; et al. 2016)

Low MW Fragment Library Characteristics

At BOC Sciences, our Low MW Fragment Library contains more than 4,000 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 Low MW Fragment Library characteristics

Features of Low MW Fragment Library

• We create a Low MW Fragment Library for FBDD, mainly guided by the well-known Rule of Three
• Multiple filtering criteria (physical and chemical filters) are applied to BOC Sciences General Fragment Library to generate Low MW Fragment Library
• The appropriate diversity level of the library is proved by applying the maximum Tanimoto coefficient of diversity 85% (using linear fingerprints)
• The Low MW Fragment Library is composed of thousands of fragments with set of low-molecular-weight fragments and ultra-low-molecular-weight fragments which are called ‘minifrags’
• The MiniFrag library is specifically constructed to sample chemical space in the ultra-low-molecular-weight regime and comprises hundreds of chemically diverse and highly soluble fragments
• The undesirable function is eliminated by applying PAINS and our unique in-house medicinal chemical filters
• Lowering the upper molecular weight cut-off value (200-240 instead of 300) is adopt in our FBDD method and HTS campaigns
• Although the molecular weight is the main parameter strictly controlled, other physical and chemical properties are also well monitored (for example, more than 80% of libraries have ClogP<2)
• All compounds can be used for cherry-picking

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 Low MW Fragment Library design at competitive prices for global customers. Personalized and customized services of Low MW 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!