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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. 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 for enzymes.


 

Fig. 1. The screening 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.


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
Q9BW91

UPID:
NUDT9_HUMAN

ALTERNATIVE NAMES:
ADP-ribose diphosphatase; ADP-ribose phosphohydrolase; Adenosine diphosphoribose pyrophosphatase; Nucleoside diphosphate-linked moiety X motif 9

ALTERNATIVE UPACC:
Q9BW91; Q8NBN1; Q8NCB9; Q8NG25

BACKGROUND:
The enzyme ADP-ribose pyrophosphatase, mitochondrial, recognized by several names including ADP-ribose phosphohydrolase, is integral to the hydrolysis of ADP-ribose to AMP and ribose 5'-phosphate. This action is essential for the regulation of intracellular ADP-ribose levels, impacting energy homeostasis and possibly DNA repair.

THERAPEUTIC SIGNIFICANCE:
Exploring the function of ADP-ribose pyrophosphatase, mitochondrial unveils potential avenues for therapeutic intervention. Given its pivotal role in energy regulation and DNA repair pathways, targeting this enzyme could lead to innovative treatments for metabolic disorders and diseases related to DNA damage.

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