Focused On-demand Library for Carbonic anhydrase 13

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

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 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

Reaxense

upacc

Q8N1Q1

UPID:

CAH13_HUMAN

Alternative names:

Carbonate dehydratase XIII; Carbonic anhydrase XIII

Alternative UPACC:

Q8N1Q1

Background:

Carbonic anhydrase 13, also known as Carbonate dehydratase XIII, plays a crucial role in the reversible hydration of carbon dioxide. This enzyme is pivotal in maintaining acid-base balance in biological systems, facilitating the efficient conversion of carbon dioxide and water into bicarbonate and protons. Its unique catalytic activity underscores its importance in physiological processes.

Therapeutic significance:

Understanding the role of Carbonic anhydrase 13 could open doors to potential therapeutic strategies. Its fundamental role in regulating pH and carbon dioxide levels makes it a compelling target for research, aiming to uncover novel approaches to manage conditions related to acid-base imbalances.