Focused On-demand Library for Ubiquitin-protein ligase E3B

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.

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.

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.

Our top-notch dedicated system is used to design specialised 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

Q7Z3V4

UPID:

UBE3B_HUMAN

Alternative names:

HECT-type ubiquitin transferase E3B

Alternative UPACC:

Q7Z3V4; A5D8Z3; Q05BX9; Q659F7; Q7Z7Q1; Q9BXZ4

Background:

Ubiquitin-protein ligase E3B, also known as HECT-type ubiquitin transferase E3B, plays a pivotal role in protein ubiquitination, a critical process in cellular regulation and homeostasis. By transferring ubiquitin from an E2 ubiquitin-conjugating enzyme to targeted substrates, it influences protein degradation, signal transduction, and DNA repair.

Therapeutic significance:

The protein is implicated in Kaufman oculocerebrofacial syndrome, a condition marked by developmental delays, intellectual disability, and various physical anomalies. Understanding the role of Ubiquitin-protein ligase E3B could open doors to potential therapeutic strategies for this syndrome.