Focused On-demand Library for Vesicle-fusing ATPase

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 carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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 high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening 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.

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.