AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for E3 ubiquitin-protein ligase RNF168

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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve activity and selectivity.

Our library is unique due to several crucial aspects:

  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

Q8IYW5

UPID:

RN168_HUMAN

Alternative names:

RING finger protein 168; RING-type E3 ubiquitin transferase RNF168

Alternative UPACC:

Q8IYW5; Q8NA67; Q96NS4

Background:

E3 ubiquitin-protein ligase RNF168, also known as RING finger protein 168, plays a pivotal role in DNA damage response. It is essential for the accumulation of repair proteins at DNA damage sites, amplifying histone ubiquitination crucial for the recruitment of repair complexes. This protein's action is vital in maintaining genomic stability by facilitating repair at double-strand breaks and interstrand cross-links, and it also contributes to transcriptional silencing near DNA breaks to prevent repair-transcription conflicts.

Therapeutic significance:

RNF168's involvement in Riddle syndrome, characterized by increased radiosensitivity, immunodeficiency, and developmental challenges, underscores its therapeutic potential. Targeting RNF168 pathways could lead to innovative treatments for this syndrome and enhance our understanding of DNA repair mechanisms, opening doors to potential therapeutic strategies.

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