Focused On-demand Library for Carbonic anhydrase 2

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.

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

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 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.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

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.