AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Ankyrin-1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

 Fig. 1. The sreening workflow of Receptor.AI

Utilising molecular simulations, our approach thoroughly examines a wide array of proteins, tracking their conformational changes individually and within complexes. Ensemble virtual screening enables us to address conformational flexibility, revealing essential binding sites at functional regions and allosteric locations. Our rigorous analysis guarantees that no potential mechanism of action is overlooked, aiming to uncover new therapeutic targets and lead compounds across diverse biological functions.

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

P16157

UPID:

ANK1_HUMAN

Alternative names:

Ankyrin-R; Erythrocyte ankyrin

Alternative UPACC:

P16157; A0PJN8; A6NJ23; E5RFL7; O43400; Q13768; Q53ER1; Q59FP2; Q8N604; Q99407

Background:

Ankyrin-1, also known as Ankyrin-R or Erythrocyte ankyrin, plays a pivotal role in the stability and shape of the erythrocyte membrane. It is a key component of the ankyrin-1 complex, attaching integral membrane proteins to cytoskeletal elements. This protein binds to various membrane proteins and cytoskeletal proteins, facilitating the structural integrity of erythrocytes and potentially other cells.

Therapeutic significance:

Ankyrin-1 is directly linked to Spherocytosis 1, a hematologic disorder characterized by chronic hemolytic anemia and abnormally shaped erythrocytes. Understanding the role of Ankyrin-1 in this condition could pave the way for innovative therapeutic strategies targeting the erythrocyte membrane's stability and shape.

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