Focused On-demand Library for Kallikrein-1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

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

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.

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

P06870

UPID:

KLK1_HUMAN

Alternative names:

Kidney/pancreas/salivary gland kallikrein; Tissue kallikrein

Alternative UPACC:

P06870; Q66US9; Q86U61; Q8TCV8; Q9BS53; Q9NQU4; Q9UD19; Q9UMJ1

Background:

Kallikrein-1, also known as tissue kallikrein, plays a pivotal role in physiological processes by cleaving Met-Lys and Arg-Ser bonds in kininogen to release Lys-bradykinin. This action is crucial in the regulation of blood pressure, inflammation, and pain. Additionally, it has a unique function in combating microbial infections by cleaving Neisseria meningitidis NHBA in saliva, a key factor in the body's defense against this pathogen.

Therapeutic significance:

Understanding the role of Kallikrein-1 could open doors to potential therapeutic strategies. Its involvement in blood pressure regulation and inflammatory responses, coupled with its antimicrobial activity, positions it as a target for developing treatments for hypertension, inflammatory diseases, and infections.