Focused On-demand Library for Kallikrein-7

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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 effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

Our high-tech, dedicated method is applied to construct targeted 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

P49862

UPID:

KLK7_HUMAN

Alternative names:

Serine protease 6; Stratum corneum chymotryptic enzyme

Alternative UPACC:

P49862; A8K0U5; Q8N5N9; Q8NFV7

Background:

Kallikrein-7, also known as Serine protease 6 and Stratum corneum chymotryptic enzyme, plays a crucial role in skin physiology by catalyzing the degradation of intercellular cohesive structures in the skin's cornified layer. This process is vital for the continuous shedding of cells from the skin surface. Kallikrein-7 exhibits specificity for amino acid residues with aromatic side chains in the P1 position and is capable of cleaving insulin chains at specific sites, indicating its potential role in processing inflammatory cytokine precursors.

Therapeutic significance:

Understanding the role of Kallikrein-7 could open doors to potential therapeutic strategies, particularly in skin-related conditions and inflammatory processes. Its unique enzymatic activity makes it a promising target for the development of novel treatments aimed at regulating skin cell turnover and inflammation.