Focused On-demand Library for Phospholipid-transporting ATPase IH

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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

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.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

P98196

UPID:

AT11A_HUMAN

Alternative names:

ATPase IS; ATPase class VI type 11A; P4-ATPase flippase complex alpha subunit ATP11A

Alternative UPACC:

P98196; Q5VXT2

Background:

Phospholipid-transporting ATPase IH, also known as ATPase IS and ATPase class VI type 11A, is a pivotal component of the P4-ATPase flippase complex. This enzyme plays a crucial role in the transport of aminophospholipids across the plasma membrane, maintaining membrane lipid asymmetry essential for cell function. It specifically catalyzes the movement of phosphatidylserines and phosphatidylethanolamines from the outer to the inner leaflet, a process vital for muscle cell morphogenesis and myotube formation.

Therapeutic significance:

The protein's involvement in deafness, autosomal dominant, 84, and leukodystrophy, hypomyelinating, 24, underscores its therapeutic significance. Understanding the role of Phospholipid-transporting ATPase IH could open doors to potential therapeutic strategies for these conditions, highlighting the importance of targeted research in uncovering novel treatment avenues.