Focused On-demand Library for Carbonic anhydrase 5A, mitochondrial

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening 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.

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

P35218

UPID:

CAH5A_HUMAN

Alternative names:

Carbonate dehydratase VA; Carbonic anhydrase VA

Alternative UPACC:

P35218; B2RPF2

Background:

Carbonic anhydrase 5A, mitochondrial, also known as Carbonate dehydratase VA, plays a crucial role in the reversible conversion of carbon dioxide to bicarbonate/HCO3. This process is vital for the urea and Krebs cycles, supporting the formation of essential metabolites in intermediary metabolism.

Therapeutic significance:

Hyperammonemia due to carbonic anhydrase VA deficiency, a metabolic disorder characterized by infantile hyperammonemic encephalopathy, highlights the protein's critical role. Understanding the function of Carbonic anhydrase 5A could pave the way for innovative treatments for metabolic abnormalities.