Focused On-demand Library for Carbonic anhydrase 9

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.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

Q16790

UPID:

CAH9_HUMAN

Alternative names:

Carbonate dehydratase IX; Carbonic anhydrase IX; Membrane antigen MN; P54/58N; Renal cell carcinoma-associated antigen G250; pMW1

Alternative UPACC:

Q16790; Q5T4R1

Background:

Carbonic anhydrase 9, known by alternative names such as Carbonate dehydratase IX and Renal cell carcinoma-associated antigen G250, plays a crucial role in regulating pH in cells by catalyzing the interconversion between carbon dioxide and water to bicarbonate and hydrogen ions. This enzymatic activity is vital for various physiological processes.

Therapeutic significance:

Understanding the role of Carbonic anhydrase 9 could open doors to potential therapeutic strategies. Its pivotal function in pH regulation and involvement in cellular processes underscores its potential as a target for drug discovery, aiming to modulate its activity for therapeutic benefits.