Focused On-demand Library for Phospholipid-transporting ATPase IB

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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 includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

We employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

Q9NTI2

UPID:

AT8A2_HUMAN

Alternative names:

ATPase class I type 8A member 2; ML-1; P4-ATPase flippase complex alpha subunit ATP8A2

Alternative UPACC:

Q9NTI2; Q6ZSP3; Q9H527; Q9NPU6; Q9NTL2; Q9NYM3

Background:

Phospholipid-transporting ATPase IB, also known as ATPase class I type 8A member 2, plays a crucial role in maintaining the asymmetric distribution of phospholipids across membranes. This protein, through its catalytic activity, facilitates the transport of aminophospholipids from the outer to the inner leaflet of various membranes. It is particularly adept at translocating phosphatidylserine and is implicated in vesicle formation, lipid signaling uptake, and regulation of neurite outgrowth.

Therapeutic significance:

Given its involvement in cerebellar ataxia, impaired intellectual development, and dysequilibrium syndrome 4, targeting Phospholipid-transporting ATPase IB presents a promising avenue for therapeutic intervention. Understanding its role could open doors to potential therapeutic strategies.