AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Ubiquitin-protein ligase E3A

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate Reaxense.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

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.

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

Q05086

UPID:

UBE3A_HUMAN

Alternative names:

E6AP ubiquitin-protein ligase; HECT-type ubiquitin transferase E3A; Human papillomavirus E6-associated protein; Oncogenic protein-associated protein E6-AP; Renal carcinoma antigen NY-REN-54

Alternative UPACC:

Q05086; A8K8Z9; P78355; Q93066; Q9UEP4; Q9UEP5; Q9UEP6; Q9UEP7; Q9UEP8; Q9UEP9

Background:

Ubiquitin-protein ligase E3A, known as E6AP, plays a pivotal role in protein ubiquitination, targeting substrates for degradation. It is involved in various cellular processes, including DNA replication, tumor suppression, cell cycle regulation, and synaptic development. E3A's function extends to the regulation of the circadian clock through the ubiquitination of BMAL1 and acts as a transcriptional coactivator of the progesterone receptor upon hormone activation.

Therapeutic significance:

E3A's mutation is linked to Angelman syndrome, a neurodevelopmental disorder with severe cognitive and motor impairments. Understanding E3A's role could lead to targeted therapies for Angelman syndrome and conditions involving the protein's substrates, offering hope for interventions that could significantly improve patient outcomes.

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