Focused On-demand Library for Vesicle-fusing ATPase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner 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 employ our advanced, specialised process to create targeted 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

P46459

UPID:

NSF_HUMAN

Alternative names:

N-ethylmaleimide-sensitive fusion protein; Vesicular-fusion protein NSF

Alternative UPACC:

P46459; A8K2D9; B4DFA2; Q8N6D7; Q9UKZ2

Background:

The Vesicle-fusing ATPase, also known as N-ethylmaleimide-sensitive fusion protein or Vesicular-fusion protein NSF, plays a pivotal role in vesicle-mediated transport. It catalyzes the fusion of transport vesicles within the Golgi cisternae and is essential for transport from the endoplasmic reticulum to the Golgi stack. Its function transcends the origin of vesicles, facilitating the delivery of cargo proteins to all compartments of the Golgi stack. Additionally, its interaction with AMPAR subunit GRIA2 influences GRIA2 membrane cycling.

Therapeutic significance:

Given its involvement in Developmental and epileptic encephalopathy 96, a condition marked by early-onset epilepsies, cognitive and motor delays, and potential premature death, the Vesicle-fusing ATPase holds significant therapeutic potential. Understanding its role could pave the way for innovative treatments targeting the underlying mechanisms of this debilitating disease.