AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Spermine oxidase

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.

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.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We employ our advanced, specialised process to create targeted libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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

Q9NWM0

UPID:

SMOX_HUMAN

Alternative names:

Polyamine oxidase 1

Alternative UPACC:

Q9NWM0; A2A2P5; A2A2P6; A8BE87; D3DVZ4; Q5TE26; Q5TE27; Q6UY28; Q8IX00; Q96LC3; Q96LC4; Q96QT3; Q9BW38; Q9H6H1; Q9NP51; Q9NPY1; Q9NPY2

Background:

Spermine oxidase, also known as Polyamine oxidase 1, is a flavoenzyme vital in the metabolism of polyamines. It catalyzes the oxidation of spermine to spermidine, impacting cellular polyamine levels. This enzyme exhibits substrate specificity, influenced by isoform and experimental conditions, and plays a crucial role in maintaining intracellular polyamine concentration.

Therapeutic significance:

Understanding the role of Spermine oxidase could open doors to potential therapeutic strategies. Its ability to regulate polyamine levels suggests its involvement in cellular processes critical for health and disease, making it a target for exploring antitumor strategies.

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