About ion channels
Ion channels are transmembrane proteins that create a gated, water-filled pore to help establish and control voltage potential across cell membranes through control of the active flow of ions between the intracellular and the extracellular environments. They have a critical role in nerve and muscle relaxation, cognition, sensory transduction, regulation of blood pressure, and cell proliferation.*
General description of the process
Chemspace computational services team prepared structurally diverse Ion Channels Targeted Library based on USRCAT similarity. For a better understanding of the approach, we created a description available for downloading. It gives brief information on ion channels, USRCAT, the algorithm, and its validation, explains the process of creating the library.
Ion Channels Library description
As a result of applying steps indicated in the workflow below to a set of active compounds, we prepared a set of screening compounds from Chemspace catalog. The number of them is about 124,000. These molecules formed the Ion Channels Targeted Compound Library.
Some words about USRCAT and how it works
USRCAT (The Ultrafast Shape Recognition with CREDO Atom Types) is a Ligand-Based Virtual Screening (LBVS) method**. This method is capable of retrieving compounds with sharing 3D molecular shape with minimal topological similarity. This means the possibility of finding compounds, that will be completely different by structure but have high potential interaction with the corresponding receptor.
USRCAT condenses 3-dimensional information about molecular shape, as well as other properties, into a small set of numeric descriptors. This gives the ability to compare molecules fast and accurately.
What we offer
As a result of applying steps indicated in the workflow to a set of active compounds from ChEMBL, we prepared a set of screening compounds from the Chemspace catalog. 124K of compounds that are potent to show activity against 153 ion channel targets were selected to Ion Channels Targeted Library by our computational team.
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. You can find the full list of targets in the attachment to the Ion Channels Targeted Library.
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 drop an e-mail at cs_modeling@chem-space.com .
*Bagal, S. K., Brown, A. D., Cox, P. J., Omoto, K., Owen, R. M., Pryde, D. C., Sidders, B., Skerratt, S. E., Stevens, E. B., Storer, R. I., & Swain, N. A. (2012). Ion channels as therapeutic targets: A drug discovery perspective. Journal of Medicinal Chemistry, 56(3), 593–624. https://doi.org/10.1021/jm3011433
**Schreyer, A. M., & Blundell, T. (2012). USRCAT: real-time ultrafast shape recognition with pharmacophoric constraints. Journal of cheminformatics, 4(1), 27. doi:10.1186/1758-2946-4-27
