Focused On-demand Library for Blood vessel epicardial substance

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

Our top-notch dedicated system is used to design specialised libraries.

Fig. 1. The sreening workflow of Receptor.AI

By deploying molecular simulations, our approach comprehensively covers a broad array of proteins, tracking their flexibility and dynamics individually and within complexes. Ensemble virtual screening is utilised to take into account conformational dynamics, identifying pivotal binding sites located within functional regions and at allosteric locations. This thorough exploration ensures that every conceivable mechanism of action is considered, aiming to identify new therapeutic targets and advance lead compounds throughout a vast spectrum of biological functions.

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

Q8NE79

UPID:

POPD1_HUMAN

Alternative names:

Popeye domain-containing protein 1

Alternative UPACC:

Q8NE79; A8K1R4; E1P5D8; Q5T550; Q5T551; Q8IWC6; Q9HBV0; Q9UNG6

Background:

Blood vessel epicardial substance, also known as Popeye domain-containing protein 1, plays a crucial role in cell adhesion, tight junction integrity, and vesicular transport. It influences cell shape, movement, and muscle regeneration. Additionally, it contributes to cardiac function and heart rate dynamics through cAMP-binding and enhancing potassium channel KCNK2 expression.

Therapeutic significance:

Linked to Muscular dystrophy, limb-girdle, autosomal recessive 25, this protein's understanding could pave the way for innovative treatments targeting muscle disorders and cardiac dysfunctions.