Focused On-demand Library for 5'-nucleotidase

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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 Reaxense.


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.


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


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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
Receptor.AI
 
UPACC
P21589

UPID:
5NTD_HUMAN

ALTERNATIVE NAMES:
5'-deoxynucleotidase; Ecto-5'-nucleotidase; IMP-specific 5'-nucleotidase; Thymidylate 5'-phosphatase

ALTERNATIVE UPACC:
P21589; B3KQI8; O75520; Q5W116

BACKGROUND:
The enzyme 5'-nucleotidase, with alternative names such as ecto-5'-nucleotidase and IMP-specific 5'-nucleotidase, is integral to purine and pyrimidine metabolism. It efficiently hydrolyzes nucleotide monophosphates to nucleosides, playing a key role in nucleotide recycling and homeostasis. Its substrate specificity includes AMP, IMP, UMP, GMP, CMP, and various deoxyribonucleotides.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of 5'-nucleotidase could open doors to potential therapeutic strategies. Its direct link to the disease calcification of joints and arteries, characterized by intense joint pain and arterial calcification, presents a unique opportunity for developing targeted therapies that could alleviate symptoms and improve quality of life for affected individuals.

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