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

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.


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 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 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
P05166

UPID:
PCCB_HUMAN

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

ALTERNATIVE UPACC:
P05166; B7Z2Z4; Q16813; Q96CX0

BACKGROUND:
The mitochondrial Propionyl-CoA carboxylase beta chain is integral to the propionyl-CoA carboxylase enzyme, facilitating the breakdown of specific fatty acids and amino acids. Its role in transforming propionyl-CoA into D-methylmalonyl-CoA underscores its importance in metabolic pathways.

THERAPEUTIC SIGNIFICANCE:
Mutations in the gene encoding the Propionyl-CoA carboxylase beta chain are associated with Propionic acidemia type II, characterized by severe metabolic disturbances. Elucidating the role of this protein could open doors to potential therapeutic strategies for managing this challenging condition.

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