Focused On-demand Library for Ectonucleotide pyrophosphatase/phosphodiesterase family member 5

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.

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.

We use our state-of-the-art dedicated workflow for designing focused 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

Q9UJA9

UPID:

ENPP5_HUMAN

Alternative names:

Alternative UPACC:

Q9UJA9; Q5TFV2; Q6UX49

Background:

Ectonucleotide pyrophosphatase/phosphodiesterase family member 5 (ENPP5) is a unique enzyme with the ability to hydrolyze NAD while showing no activity towards nucleotide di- and triphosphates. Unlike other members of its family, it does not possess lysopholipase D activity, suggesting a specialized function. ENPP5's role in neuronal cell communication highlights its importance in the nervous system.

Therapeutic significance:

Understanding the role of Ectonucleotide pyrophosphatase/phosphodiesterase family member 5 could open doors to potential therapeutic strategies. Its specific function in neuronal communication positions it as a key player in neurobiological research, with implications for treating neurological disorders.