Diversity Core Library

The compounds currently available on the market are a drop in the ocean compared to the number of compounds that can theoretically be synthesized. Scholars in the field of drug screening have been exploring how to find compounds with druggable potential from the vast chemical space. Combinatorial chemistry strategies have been demonstrated to enable rapid construction of compound libraries containing thousands of small molecules. The small molecules obtained in this way have similar structures and certain biological activities, which are suitable for screening methods with specific chemical space targets. In addition, structural diversity strategies can be applied to synthesize a variety of small molecules with large structural differences. These small molecules are more uniformly distributed in chemical space, allowing for better sampling of chemical space. Through the screening of these small molecules, the appropriate chemical space range can be locked and more potential druggable structures can be found.

BOC Sciences has designed our unique Diversity Core Library according to the customers’ demand for structural diversity. The entire Diversity Core Library is developed to efficiently sample the chemical space as much as possible while maintaining the scale of the number of compounds to achieve the perfect balance between the size and diversity of the compound library.

Figure 1. PMI plot showing the skeletal diversity of compounds. (Lenci, E.; et al. 2018)

Advantages of BOC Sciences Diversity Core Library

• Cover a broad and unique chemistry space that are not available from other commercial libraries
• Final compound designs are virtually evaluated prior to synthesis, and only compounds with optimal physicochemical properties and without undesirable chemical functional groups are synthesized and added to the Diversity Core Library
• Due to the lead-like nature of these compounds, more than half of the Diversity Core Library inventory compounds have high CNS MPO scores, making them suitable for CNS focused research

Diversity Core Library Design

Aiming to explore appropriate chemical space by optimizing biological relevance and compound diversity, BOC Sciences has designed a Diversity Core Library to provide multiple starting points for further hit/lead development.

• Our in-house Diversity Core Library contains over 800,000 compounds that are sp³-enriched, lead-like, small molecule screening compounds
• These high-quality compounds are synthesized based on hundreds of novel synthetic protocols
• To maximize diversity, our template and final compound designs draw from a family of building blocks
• New compounds based on novel designs are added each year

Table1. Physicochemical parameters for the BOC Sciences Diversity Core Library

Features of Diversity Core Library

• Our library enables to cover the structural space of 1.3 million compounds
• Focus on the drug-like properties of compounds
• Ensure the diversity of compound structures
• Reduce the input-output ratio of identifying hit compounds
• No PAINS, only MedChem friendly compound
• BOC Sciences can provide customized library design services in compliance with each client’s requirements

Figure 2. cLogP vs. molecular weight plot highlights all the compounds that follow Lipinski’s ‘rule of five’ and lead-likeness ‘rule of three’. (Lenci, E.; et al. 2018)

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 Diversity Core Library design at competitive prices for global customers. Personalized and customized services of Diversity Core 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!