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

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.


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.


We employ our advanced, specialised process to create targeted libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage activity and selectivity.


Our library is unique due to several crucial aspects:


  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.

  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.

  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.

  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

PARTNER
Receptor.AI
 
UPACC
Q9UJA9

UPID:
ENPP5_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
Q9UJA9; Q5TFV2; Q6UX49

BACKGROUND:
The protein Ectonucleotide pyrophosphatase/phosphodiesterase family member 5, encoded by the gene with accession number Q9UJA9, stands out for its selective enzymatic activity. It can hydrolyze NAD but is inactive against nucleotide di- and triphosphates, and lacks lysopholipase D activity. This specificity suggests a focused role in cellular processes, particularly in the context of neuronal communication.

THERAPEUTIC SIGNIFICANCE:
The exploration of Ectonucleotide pyrophosphatase/phosphodiesterase family member 5's function in neuronal cell communication is a promising avenue for drug discovery. Its unique enzymatic properties and involvement in cell signaling pathways may provide insights into novel therapeutic approaches for neurological conditions.

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