Focused On-demand Library for Propionyl-CoA carboxylase alpha chain, mitochondrial

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 carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


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

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 distinguishes itself through several key aspects:


  • The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.

  • The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.

  • The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.

  • In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
P05165

UPID:
PCCA_HUMAN

ALTERNATIVE NAMES:
Propanoyl-CoA:carbon dioxide ligase subunit alpha

ALTERNATIVE UPACC:
P05165; B4DKY8; B4DPF9; C9JPQ8; Q15979; Q8WXQ7

BACKGROUND:
The mitochondrial Propionyl-CoA carboxylase alpha chain is integral to the propionyl-CoA carboxylase enzyme's function, facilitating the metabolism of specific fatty acids and amino acids. Its action in converting propionyl-CoA to D-methylmalonyl-CoA is vital for the proper breakdown of these compounds.

THERAPEUTIC SIGNIFICANCE:
Given its direct association with Propionic acidemia type I, a disorder characterized by protein intolerance and various metabolic complications, the Propionyl-CoA carboxylase alpha chain is a key target for therapeutic intervention. Exploring its function further could unlock new avenues for treatment.

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