Fingerprint Similarity-based Ion Channel Focused Library

Ion channels are membrane transport proteins that expressed in almost all living cells, and they are one of the most important therapeutic drug targets capable of treating several different pathophysiologies. However, the development of drugs against this protein class has been difficult, such as the validation of new ion channel targets and the identification of acceptable medicinal chemical lead compounds. Currently, ion channels remain underutilized in drug discovery, and many existing drugs have poor selectivity or even significant toxicity.

To address this issue, BOC Sciences has employed various tools to predict ion channel modulators in compounds in order to design the fingerprint similarity-based Ion channel focused library containing more than 5,000 structurally diverse screening compounds.

Figure 1. Synthetic Ion Channels and DNA Logic Gates. (Kawano, R. 2008)

Fingerprint Similarity-based Ion Channel Focused Library Design

1. Firstly, more than 50,000 compounds with validated ion channel-related activity (agonists/antagonists) are obtained from a reliable database, in which compounds with different levels (low, moderate and high) of activity against ion channels are kept to achieve maximum diversity
2. Then, a similarity search of the reference set will be performed against BOC Sciences HTS compound collection with the application of 2D molecular fingerprints and the Tanimoto ≥ 0.85 threshold
3. Finally, the resulting compound set is filtered by the Lipinski's Rule of Five to keep only drug-like screening compounds

Our screening set contains drug-like molecules that act as ion channel inhibitors or activators with the following drug targets:

Fingerprint Similarity-based Ion Channel Focused Library Characteristics

• No PAINS or toxic substances/unwanted functions: filtered by strict ‘Ro5-like’ physicochemical and most stringent in-house structural filters
• Bioactivity and safety confirmed by preclinical studies and clinical trials
• Structural diversity, medicinal activity, and cellular penetration
• Structural document, IC₅₀, and other chemical and biological data are provided
• All compounds are continually updated
• Compound cherry-picking service is provided

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 and HPLC
• Analytical data is provided

BOC Sciences provides professional, rapid and high-quality services of Fingerprint Similarity-based Ion Channel Focused Library design at competitive prices for global customers. Personalized and customized services of Fingerprint Similarity-based Ion Channel Focused 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!