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

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.

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

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

Q9Y2D0

UPID:

CAH5B_HUMAN

Alternative names:

Carbonate dehydratase VB; Carbonic anhydrase VB

Alternative UPACC:

Q9Y2D0; A8K4T5

Background:

Carbonic anhydrase 5B, mitochondrial, also known as Carbonate dehydratase VB or Carbonic anhydrase VB, plays a crucial role in the reversible hydration of carbon dioxide within the mitochondria. This enzyme's activity is pivotal for maintaining acid-base balance in cells and facilitating CO2 transport.

Therapeutic significance:

Understanding the role of Carbonic anhydrase 5B, mitochondrial could open doors to potential therapeutic strategies. Its function in carbon dioxide metabolism and acid-base homeostasis positions it as a key target for research in metabolic disorders and respiratory conditions.