AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for E3 ubiquitin-protein ligase RAD18

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

We employ our advanced, specialised process to create targeted libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Our library distinguishes itself through several key aspects:

  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

Q9NS91

UPID:

RAD18_HUMAN

Alternative names:

Postreplication repair protein RAD18; RING finger protein 73; RING-type E3 ubiquitin transferase RAD18

Alternative UPACC:

Q9NS91; Q58F55; Q9NRT6

Background:

E3 ubiquitin-protein ligase RAD18 plays a pivotal role in the postreplication repair of UV-damaged DNA, a critical process for maintaining genomic integrity. It functions by associating with the E2 ubiquitin conjugating enzyme UBE2B, forming the UBE2B-RAD18 ubiquitin ligase complex. This complex is involved in the mono-ubiquitination of DNA-associated PCNA on 'Lys-164', a key step in the repair mechanism. RAD18 also exhibits ssDNA binding activity, highlighting its multifunctional role in DNA repair pathways.

Therapeutic significance:

Understanding the role of E3 ubiquitin-protein ligase RAD18 could open doors to potential therapeutic strategies. Its involvement in DNA repair mechanisms makes it a promising target for developing treatments that enhance DNA repair processes, potentially improving outcomes for patients with conditions linked to DNA damage.

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