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

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.

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.

We utilise our cutting-edge, exclusive workflow to develop 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

P05166

UPID:

PCCB_HUMAN

Alternative names:

Propanoyl-CoA:carbon dioxide ligase subunit beta

Alternative UPACC:

P05166; B7Z2Z4; Q16813; Q96CX0

Background:

The Propionyl-CoA carboxylase beta chain, mitochondrial, a crucial component of the biotin-dependent propionyl-CoA carboxylase (PCC) enzyme, plays a pivotal role in the catabolism of odd chain fatty acids and branched-chain amino acids. This enzyme's activity is essential for converting propionyl-CoA to D-methylmalonyl-CoA, a critical step in metabolizing certain amino acids and fatty acids.

Therapeutic significance:

Propionic acidemia type II, a life-threatening condition marked by episodic vomiting, lethargy, and various hematological and developmental issues, is directly linked to mutations affecting this protein's gene. Understanding the Propionyl-CoA carboxylase beta chain's function could pave the way for innovative treatments for this and related metabolic disorders.