RNAs as Drug Discovery targets
RNAs are biological molecules that carry genetic information that is translated by ribosomes into various proteins necessary for cellular processes.
RNAs have important functions that are dictated by their structure and their 2D motifs could be used as structural targets for small-molecule Drug Development.
RNA is involved in the progression of diseases such as infectious diseases (HIV, AIDS, hepatitis C), metabolic diseases (diabetes, cancer), and triplet repeat disorders (myotonic dystrophy, Huntington’s disease).
Library generation
Our Molecular Modeling Group has selected 170 active compounds against 8 types of RNA secondary structures as a basis for further pharmacophore models creation.
The whole 3.9M Chemspace Stock was screened using 14 developed pharmacophore models. Top scored compounds after pharmacophore screening were analyzed using USRCAT, E3FP, and APF (Molsoft) fingerprints. Selection of the most potent and diverse compounds was performed, and the final library is pre-plated.
To find out more about the generation workflow please read the attached PDF file.
What we offer
As a result of screening 3.9M compounds, we obtained a compound library of 2400 most potent and novel molecules for RNA targeting. You can check out the physicochemical parameters of the library on the graph below.
Download the library now to explore it!
Custom libraries design
If you did not find your target and the targeted library for it, please feel free to request library generation specifically for your target.
We offer generation targeted libraries using known ligands and analog similarity search by USRCAT (method to search for new chemotypes), as well as methods with Morgan FP and E3FP.
To find out more or request a custom library write an e-mail at: cs_modeling@chem-space.com
