Focused On-demand Library for Carbonic anhydrase 4

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.

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 effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

Fig. 1. The sreening 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 stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

P22748

UPID:

CAH4_HUMAN

Alternative names:

Carbonate dehydratase IV; Carbonic anhydrase IV

Alternative UPACC:

P22748; B4DQA4; Q6FHI7

Background:

Carbonic anhydrase 4, also known as Carbonate dehydratase IV, plays a pivotal role in the reversible hydration of carbon dioxide, facilitating the maintenance of intracellular and extracellular pH. Its activity is crucial for acid overload removal from the retina and retinal epithelium, highlighting its importance in ocular health.

Therapeutic significance:

The protein's malfunction is directly linked to Retinitis pigmentosa 17, a condition characterized by progressive vision loss due to photoreceptor degeneration. This association underscores the potential of targeting Carbonic anhydrase 4 in developing treatments for this debilitating eye disease.