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

Details

Focused On-demand Libraries - Receptor.AI 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 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 screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.


Key features that set our library apart include:


  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.

  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.

  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.

  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

PARTNER
Receptor.AI
 
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:
NAE1, functioning as a regulatory subunit in the neddylation pathway, is indispensable for the conjugation of NEDD8 to its substrates. This process, termed neddylation, is critical for cell growth, development, and the S-M checkpoint in cell cycle progression. NAE1's overexpression can lead to apoptosis, underscoring its regulatory significance in cellular mechanisms.

THERAPEUTIC SIGNIFICANCE:
The involvement of NAE1 in a specific autosomal recessive disorder underscores the therapeutic potential of targeting this protein. By elucidating NAE1's role in disease mechanisms, researchers can pave the way for innovative treatments, making it a prime candidate for drug discovery efforts aimed at combating neurodevelopmental disorders.

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