Focused On-demand Library for NEDD8-activating enzyme E1 regulatory subunit

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.

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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

Q13564

UPID:

ULA1_HUMAN

Alternative names:

Amyloid beta precursor protein-binding protein 1, 59 kDa; Amyloid protein-binding protein 1; Proto-oncogene protein 1

Alternative UPACC:

Q13564; A6NCK0; A6NFN4; A8MU28; B2R700; B3KUP9

Background:

The NEDD8-activating enzyme E1 regulatory subunit, known as NAE1, plays a pivotal role in the neddylation process. This process, essential for cell cycle progression and viability, involves the activation and transfer of NEDD8 to specific target proteins. NAE1, also recognized by alternative names such as Amyloid beta precursor protein-binding protein 1 and Proto-oncogene protein 1, is crucial for maintaining cellular integrity and development.

Therapeutic significance:

Given its fundamental role in cell cycle progression and apoptosis, NAE1 is linked to a neurodevelopmental disorder with dysmorphic facies and ischiopubic hypoplasia. Understanding the role of NAE1 could open doors to potential therapeutic strategies for this disorder, highlighting the importance of targeted research in unveiling novel treatment avenues.