Discovery Diversity Library

The success of high-throughput screening (HTS) to find the starting point for drug discovery depends largely on the quality of the compound library used. HTS compound libraries should have some degree of novelty and lead-like properties. Moreover, HTS compound libraries that are built on ‘living chemistry’ can provide relevant chemical entities. Nowadays, diversity-oriented library approaches have significantly accelerated the development of many novel drugs. By utilizing combinatorial chemistry and high-throughput screening, scientists can circumvent our limitations in targeting specific identification processes.

BOC Sciences’ expert teams have utilized parallel chemistry to establish a Discovery Diversity Library following industry trends in molecular properties and structural features. Our libraries are filtered and focused on bringing novelty in a certain area of drug discovery.

Advantages of Discovery Diversity Library

• High chemical validation
• Availability of the analogous building blocks
• Quick and smooth process from the hit to lead

Figure 1. Analyses of structural features and scaffold diversity for compound libraries. (Shang, J.; et al. 2019)

Discovery Diversity Library Design

Aiming to explore appropriate chemical space by optimizing biological relevance and compound diversity, BOC Sciences has designed a Discovery Diversity Library to provide multiple starting points for further hit/lead development. Diversity of libraries is evaluated based on a number of features that describe compounds in terms of structural and/or physicochemical properties, such as:

1. Molecular scaffold
2. Chemical descriptors (fingerprint-based, shape-based or pharmacophore-based)
3. Biological descriptors (affinity fingerprints or high-throughput screening fingerprints, HTS-FP¹⁸)

• Diverse functional groups compounds make our library already the ultimate tool for lead discovery. All of the compounds possess lead-like properties with MW≤350, cLogP≤3 and RotB≤7, and valuable pharmacophores such as carboxyl, primary amino groups and amide groups
• Have the most favorable physicochemical properties (high Fsp³, low LogP and MW)
• A robust and sustainable chemical approach is used based on the development of building blocks
• When designing new molecular scaffolds, we fully consider the physicochemical properties and pharmacophore composition of the derived compounds

Table1. Physicochemical parameters for the BOC Sciences Discovery Diversity Library

Features of Discovery Diversity Library

• Novel compounds only
• No singletons, 3-5 compounds per cluster
• No PAINS, only MedChem friendly compound
• BOC Sciences can provide customized library design services in compliance with each client’s requirements

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