AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for E3 ubiquitin-protein ligase TRIM58

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We use our state-of-the-art dedicated workflow for designing 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 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

Q8NG06

UPID:

TRI58_HUMAN

Alternative names:

Protein BIA2; RING-type E3 ubiquitin transferase TRIM58; Tripartite motif-containing protein 58

Alternative UPACC:

Q8NG06; Q6B0H9

Background:

E3 ubiquitin-protein ligase TRIM58, also known as Protein BIA2 and Tripartite motif-containing protein 58, plays a pivotal role in late erythropoiesis. It functions as an E3 ubiquitin ligase, targeting the dynein motor complex for degradation by ubiquitinating its intermediate chains, DYNC1LI1 and DYNC1LI2. This process is crucial for the regulation of nuclear polarization and possibly erythroblast enucleation.

Therapeutic significance:

Understanding the role of E3 ubiquitin-protein ligase TRIM58 could open doors to potential therapeutic strategies. Its involvement in erythropoiesis and cellular component degradation highlights its potential as a target in diseases related to red blood cell formation and function.

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