2D Similarity Search-based RNA Screening Subset

A variety of research has shown that RNA is involved in more cellular mechanisms than previously thought. RNA-targeted drugs that treat at the transcriptional level could dramatically increase the number of RNA-based molecular targets. After the discovery of the "absorbability" of protein-like nucleic acids, small molecules are widely used to target may cellular processes in humans or block the function of RNA in bacteria or viruses. In recent years, the number of RNA-based molecular targets has increased dramatically, and scientists have successfully developed several small molecule inhibitors for a variety of RNA molecules.

Aiming to produce compounds targeting RNA, BOC Sciences has used a molecular 2D similarity-based approach to assess the similarity of compounds.

Figure 1. RNA drugs and RNA targets for small molecules. (Yu, A. M.; et al. 2020)

2D Similarity Search-based RNA Screening Subset Design

BOC Sciences has developed this unique library by employing a 2D similarity approach to provide drug-like screening compounds. We have extract these compounds from both the TimbalDB and Binding DB, Pubmed DB, and ChEMBL DB

1. Firstly, we collect about 750 molecules that are able to bind to RNA from various literature
2. Then, a pre-filtering is carried out by discarding compounds with low dissociation constants (K_d> 10 μM; inhibition, IC50, ets. <=10 μM)
3. In this step, a 2D similarity search is performed against the BOC Sciences HTS compound collection, and molecules with high diversity are selected
4. Both fragment-based and chemical fingerprints are available to compare compound structures
5. Finally, a similarity search (chemical fingerprinting) is conducted against the 2.6 M compounds by applying BOC Sciences' internal filter to produce a subset of 1,400 molecules with at least 90% similarity

Figure 2. RNA therapeutics are expected to expand the range of druggable targets from proteins to RNAs and DNAs. (Yu, A. M.; et al. 2020)

2D Similarity Search-based RNA Screening Subset Characteristics

• High diversity over the screening set: mean Tanimoto > 0.85
• No reactive or unstable molecules
• A potential target is indicated for each molecule
• Favorable physicochemical parameters and solubility requirements
• 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 2D Similarity Search-based RNA Screening Subset design at competitive prices for global customers. Personalized and customized services of 2D Similarity Search-based RNA Screening Subset 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!