Focused On-demand Library for Cystatin-M

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.

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 features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

We use our state-of-the-art dedicated workflow for designing focused 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

Q15828

UPID:

CYTM_HUMAN

Alternative names:

Cystatin-6; Cystatin-E

Alternative UPACC:

Q15828; Q540N7

Background:

Cystatin-M, also known as Cystatin-6 and Cystatin-E, plays a crucial role in the body's defense mechanisms. It acts as a high affinity inhibitor for cathepsin L, cathepsin L2 (cathepsin V), and legumain, as evidenced by research findings (PubMed:30425301). This protein is pivotal in regulating epidermal cornification, and hair follicle morphogenesis and maintenance, highlighting its significance in skin and hair health.

Therapeutic significance:

Cystatin-M is linked to Ectodermal dysplasia 15, a genetic condition characterized by hypotrichosis and reduced sweating. Understanding the role of Cystatin-M could open doors to potential therapeutic strategies for this and related ectodermal dysplasias, offering hope for affected individuals.