Focused On-demand Library for Carbonic anhydrase 2

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.


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 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 screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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
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:
The enzyme Carbonic anhydrase 2, with alternative names such as Carbonic anhydrase C and II, is a key player in carbon dioxide hydration. Its functions extend to urea formation from cyanamide and enhancing SLC26A6's chloride-bicarbonate exchange activity. Importantly, CA2 is vital for bone health, influencing osteoclast differentiation and bone resorption.

THERAPEUTIC SIGNIFICANCE:
Given its critical role in the pathogenesis of autosomal recessive osteopetrosis, Carbonic anhydrase 2 represents a promising target for therapeutic intervention. Exploring CA2's mechanisms could unveil new pathways for treating bone density disorders, making it a focal point in drug discovery efforts aimed at mitigating the impact of such genetic diseases.

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