Focused On-demand Library for Phospholipid-transporting ATPase IF

Details

Focused On-demand Libraries - Receptor.AI 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.


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


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.


Our top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.


Our library stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
Q9Y2G3

UPID:
AT11B_HUMAN

ALTERNATIVE NAMES:
ATPase IR; ATPase class VI type 11B; P4-ATPase flippase complex alpha subunit ATP11B

ALTERNATIVE UPACC:
Q9Y2G3; Q96FN1; Q9UKK7

BACKGROUND:
The protein Phospholipid-transporting ATPase IF, known alternatively as ATPase IR, ATPase class VI type 11B, and P4-ATPase flippase complex alpha subunit ATP11B, is integral to maintaining cellular membrane lipid asymmetry. It achieves this through its role in the P4-ATPase flippase complex, where it catalyzes ATP hydrolysis to transport aminophospholipids, including phosphatidylserines and phosphatidylethanolamines, across intracellular membranes. This function is particularly crucial in the endosome compartment for lipid regulation.

THERAPEUTIC SIGNIFICANCE:
Exploring the functionalities of Phospholipid-transporting ATPase IF unveils potential pathways for therapeutic intervention.

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