Focused On-demand Library for Carbonic anhydrase 2

Focused On-demand Libraries - Reaxense 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. Our collaborator, Reaxense, aids in their synthesis and provision.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

Our high-tech, dedicated method is applied to construct targeted 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

P00918

UPID:

CAH2_HUMAN

Alternative names:

Carbonate dehydratase II; Carbonic anhydrase C; Carbonic anhydrase II; Cyanamide hydratase CA2

Alternative UPACC:

P00918; B2R7G8; Q6FI12; Q96ET9

Background:

Carbonic anhydrase 2 (CA2), also known as carbonate dehydratase II, plays a pivotal role in the reversible hydration of carbon dioxide. This enzyme is essential for various physiological processes, including bone resorption and osteoclast differentiation, crucial for maintaining bone health. CA2's ability to hydrate cyanamide to urea and stimulate the chloride-bicarbonate exchange activity of SLC26A6 underscores its versatility in biochemical reactions.

Therapeutic significance:

CA2's involvement in autosomal recessive osteopetrosis, a rare genetic disease characterized by dense bone and potential organ failure, highlights its therapeutic significance. Understanding CA2's function could lead to breakthroughs in treating osteopetrosis and related conditions, offering hope for patients suffering from these debilitating diseases.