Focused On-demand Library for Thromboxane-A synthase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed 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.

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

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

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, also known as Cytochrome P450 5A1, plays a crucial role in the conversion of prostaglandin H2 to thromboxane A2, a key mediator of vasoconstriction and platelet aggregation. This enzyme also produces 12-HHT and malondialdehyde, both of which are involved in DNA damage mediation.

Therapeutic significance:

Ghosal hematodiaphyseal dysplasia, a rare autosomal recessive disorder characterized by increased bone density and aregenerative anemia, is linked to mutations affecting Thromboxane-A synthase. Understanding its role could lead to novel treatments for this condition.