AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Carbonic anhydrase 1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.

Key features that set our library apart include:

  • The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
  • The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
  • With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
  • Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

P00915

UPID:

CAH1_HUMAN

Alternative names:

Carbonate dehydratase I; Carbonic anhydrase B; Carbonic anhydrase I; Cyanamide hydratase CA1

Alternative UPACC:

P00915

Background:

Carbonic anhydrase 1, known by alternative names such as Carbonate dehydratase I, Carbonic anhydrase B, and Cyanamide hydratase CA1, plays a crucial role in the reversible hydration of carbon dioxide. This enzyme's ability to efficiently convert carbon dioxide to bicarbonate and protons underpins its fundamental importance in physiological processes such as respiration and acid-base balance.

Therapeutic significance:

Understanding the role of Carbonic anhydrase 1 could open doors to potential therapeutic strategies. Its pivotal function in carbon dioxide hydration and conversion to bicarbonate highlights its potential as a target for treating conditions related to carbon dioxide and bicarbonate transport in the body.

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