AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Peroxynitrite isomerase THAP4

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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 top-notch dedicated system is used to design specialised libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

Q8WY91

UPID:

THAP4_HUMAN

Alternative names:

Ferric Homo sapiens nitrobindin; THAP domain-containing protein 4

Alternative UPACC:

Q8WY91; Q53NU7; Q6GRN0; Q6IPJ3; Q9NW26; Q9Y325

Background:

Peroxynitrite isomerase THAP4, also known as Ferric Homo sapiens nitrobindin and THAP domain-containing protein 4, plays a crucial role in cellular defense mechanisms. It binds heme, scavenges peroxynitrite, and protects L-tyrosine from nitration, acting as a peroxynitrite isomerase. This protein's ability to detoxify reactive nitrogen and oxygen species (RNS and ROS) and bind nitric oxide (NO) underscores its importance in cellular homeostasis.

Therapeutic significance:

Understanding the role of Peroxynitrite isomerase THAP4 could open doors to potential therapeutic strategies.

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