AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Metalloreductase STEAP2

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.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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 utilise our cutting-edge, exclusive workflow to develop focused 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.

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

Q8NFT2

UPID:

STEA2_HUMAN

Alternative names:

Prostate cancer-associated protein 1; Protein up-regulated in metastatic prostate cancer; Six-transmembrane epithelial antigen of prostate 2; SixTransMembrane protein of prostate 1

Alternative UPACC:

Q8NFT2; A4D1F1; G5E9C6; Q6UXN6; Q6YPB1; Q8IUE7

Background:

Metalloreductase STEAP2, also known as Prostate cancer-associated protein 1 and Protein up-regulated in metastatic prostate cancer, plays a crucial role in cellular redox processes. It is capable of reducing Fe(3+) to Fe(2+) and Cu(2+) to Cu(1+), utilizing NAD(+) as an acceptor. This activity is essential for maintaining metal ion homeostasis and facilitating metal ion absorption and transport.

Therapeutic significance:

Understanding the role of Metalloreductase STEAP2 could open doors to potential therapeutic strategies. Its involvement in metal ion homeostasis and transport highlights its potential as a target for developing treatments for diseases related to metal ion dysregulation.

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