Focused On-demand Library for Serine protease inhibitor Kazal-type 6

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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

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.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q6UWN8

UPID:

ISK6_HUMAN

Alternative names:

Kallikrein inhibitor

Alternative UPACC:

Q6UWN8; E0X656; Q8N5P0

Background:

Serine protease inhibitor Kazal-type 6, also known as a Kallikrein inhibitor, plays a crucial role in regulating protease activities by selectively inhibiting kallikreins such as KLK4, KLK5, KLK6, KLK7, KLK12, KLK13, and KLK14. Its unique ability to target multiple kallikreins without affecting KLK8 highlights its specificity and importance in protease regulation.

Therapeutic significance:

Understanding the role of Serine protease inhibitor Kazal-type 6 could open doors to potential therapeutic strategies. Its selective inhibition of multiple kallikreins suggests a pivotal role in controlling protease activities, which could be harnessed in designing treatments for conditions associated with protease dysregulation.