AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Roquin-1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.

Several key aspects differentiate our library:

  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q5TC82

UPID:

RC3H1_HUMAN

Alternative names:

RING finger and C3H zinc finger protein 1; RING finger and CCCH-type zinc finger domain-containing protein 1; RING finger protein 198

Alternative UPACC:

Q5TC82; B3KVK1; Q5W180; Q5W181; Q8IVE6; Q8N9V1

Background:

Roquin-1, known for its alternative names such as RING finger and C3H zinc finger protein 1, plays a crucial role in post-transcriptional repression of mRNAs. It targets mRNAs containing a conserved stem loop motif, leading to their degradation. This process is pivotal in controlling inflammation by suppressing the expression of key inflammatory mediators like TNF. Roquin-1's ability to interact with double-stranded RNA and act as a ubiquitin E3 ligase further underscores its multifaceted role in cellular processes.

Therapeutic significance:

The involvement of Roquin-1 in immune dysregulation and systemic hyperinflammation syndrome highlights its potential as a therapeutic target. By modulating Roquin-1 activity, it may be possible to develop strategies to mitigate the hyperinflammatory responses characteristic of this disorder, opening new avenues for treatment.

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