AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Solute carrier family 40 member 1

Available from Reaxense
Predicted by Alphafold

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner 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 utilise our cutting-edge, exclusive workflow to develop focused 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

Q9NP59

UPID:

S40A1_HUMAN

Alternative names:

Ferroportin-1; Iron-regulated transporter 1

Alternative UPACC:

Q9NP59; Q6FI62; Q7Z4F8; Q8IVB2; Q9NRL0

Background:

Solute carrier family 40 member 1 (SLC40A1), also known as Ferroportin-1, plays a pivotal role in iron homeostasis. It facilitates the transport of Fe(2+) ions from cells to the extracellular space, ensuring the proper distribution of iron throughout the body. This protein is crucial for dietary iron uptake, iron recycling, and the release of iron stores, with its activity tightly regulated by circulating levels of HAMP/hepcidin in response to serum iron levels.

Therapeutic significance:

SLC40A1's dysfunction is directly linked to Hemochromatosis 4, a disorder characterized by excessive iron accumulation that can lead to organ failure and serious health conditions such as cirrhosis and diabetes. Understanding the role of SLC40A1 could open doors to potential therapeutic strategies for managing iron overload and mitigating the progression of related diseases.

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