Focused On-demand Library for Cytosolic 5'-nucleotidase 1A

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 our associate 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.

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

Q9BXI3

UPID:

5NT1A_HUMAN

Alternative names:

5'-deoxynucleotidase; Cytosolic 5'-nucleotidase IA

Alternative UPACC:

Q9BXI3; Q3SYB9; Q5TG98; Q9BWT8

Background:

Cytosolic 5'-nucleotidase 1A, also known as 5'-deoxynucleotidase, plays a crucial role in nucleotide metabolism by catalyzing the hydrolysis of ribonucleotide and deoxyribonucleotide monophosphates. This enzyme efficiently processes AMP, dCMP, and IMP into inorganic phosphate and the corresponding nucleoside, serving as a pivotal regulator in the nucleotide salvage pathway.

Therapeutic significance:

Understanding the role of Cytosolic 5'-nucleotidase 1A could open doors to potential therapeutic strategies. Its involvement in nucleotide metabolism suggests its potential impact on cellular energy balance and nucleotide pool homeostasis, making it a target of interest in metabolic disorders and cancer research.