Focused On-demand Library for Phospholipid-transporting ATPase IG

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 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 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

Q8NB49

UPID:

AT11C_HUMAN

Alternative names:

ATPase IQ; ATPase class VI type 11C; P4-ATPase flippase complex alpha subunit ATP11C

Alternative UPACC:

Q8NB49; Q5JT69; Q5JT70; Q5JT71; Q5JT72; Q5JT73; Q6ZND5; Q6ZU50; Q6ZUP7; Q70IJ9; Q70IK0; Q8WX24

Background:

Phospholipid-transporting ATPase IG, also known as ATPase IQ, ATPase class VI type 11C, and P4-ATPase flippase complex alpha subunit ATP11C, plays a pivotal role in cellular processes by catalyzing the ATP-driven transport of aminophospholipids across the plasma membrane. This action is crucial for maintaining the asymmetric distribution of phospholipids, which is essential for cell viability and function.

Therapeutic significance:

The protein's involvement in congenital X-linked hemolytic anemia underscores its therapeutic significance. This condition, marked by the premature destruction of erythrocytes, highlights the critical role of ATPase IG in erythrocyte survival. Understanding the role of Phospholipid-transporting ATPase IG could open doors to potential therapeutic strategies for managing this hematologic disease.