AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Phospholipid-transporting ATPase IF

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

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

 Fig. 1. The sreening 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

Reaxense

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:

Phospholipid-transporting ATPase IF, also known as ATPase IR, ATPase class VI type 11B, and P4-ATPase flippase complex alpha subunit ATP11B, plays a crucial role in cellular processes. It is the catalytic component of a P4-ATPase flippase complex, responsible for the hydrolysis of ATP coupled to the transport of aminophospholipids, phosphatidylserines (PS), and phosphatidylethanolamines (PE), from the outer to the inner leaflet of intracellular membranes. This activity is vital for the maintenance of membrane lipid asymmetry, particularly in the endosome compartment.

Therapeutic significance:

Understanding the role of Phospholipid-transporting ATPase IF could open doors to potential therapeutic strategies.

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