Focused On-demand Libraries - Receptor.AI 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.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by 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 high-tech, dedicated method is applied to construct targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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
Receptor.AI
 
UPACC
P24557

UPID:
THAS_HUMAN

ALTERNATIVE NAMES:
Cytochrome P450 5A1; Hydroperoxy icosatetraenoate dehydratase

ALTERNATIVE UPACC:
P24557; B4DJG6; E7EMU9; E7EP08; E7ESB5; O14987; Q16843; Q16844; Q8IUN1; Q96CN2; Q9GZW4; Q9HD77; Q9HD78; Q9HD79; Q9HD80; Q9HD81; Q9HD82; Q9HD83; Q9HD84

BACKGROUND:
Thromboxane-A synthase, known for its alternative name Hydroperoxy icosatetraenoate dehydratase, catalyzes key reactions in the formation of thromboxane A2, crucial for blood vessel constriction and platelet aggregation. It also has dehydratase activity, converting 15(S)-HPETE to 15-KETE and 15-HETE.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Thromboxane-A synthase could open doors to potential therapeutic strategies for diseases like Ghosal hematodiaphyseal dysplasia, where its gene variants play a pivotal role.

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