AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Prostacyclin synthase

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

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.

Our high-tech, dedicated method is applied to construct targeted 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.

Our library stands out due to several important features:

  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q16647

UPID:

PTGIS_HUMAN

Alternative names:

Hydroperoxy icosatetraenoate dehydratase; Prostaglandin I2 synthase

Alternative UPACC:

Q16647; Q3MII8; Q9HAX2; Q9HAX3; Q9HAX4

Background:

Prostacyclin synthase, also known as Hydroperoxy icosatetraenoate dehydratase, plays a pivotal role in the biosynthesis and metabolism of eicosanoids. It specifically catalyzes the isomerization of prostaglandin H2 to prostacyclin, a key mediator of vasodilation and inhibitor of platelet aggregation. This enzyme also exhibits dehydratase activity towards hydroperoxyeicosatetraenoates, particularly (15S)-HPETE.

Therapeutic significance:

Given its crucial role in regulating blood pressure and preventing blood clot formation, Prostacyclin synthase is directly linked to essential hypertension. Understanding the role of Prostacyclin synthase could open doors to potential therapeutic strategies for managing hypertension and cardiovascular diseases.

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