AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Cystatin-F

Available from Reaxense
Predicted by Alphafold

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.

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

O76096

UPID:

CYTF_HUMAN

Alternative names:

Cystatin-7; Cystatin-like metastasis-associated protein; Leukocystatin

Alternative UPACC:

O76096; Q6FH95; Q7Z4J8; Q9UED4

Background:

Cystatin-F, also known as Cystatin-7, Cystatin-like metastasis-associated protein, and Leukocystatin, plays a crucial role in the regulation of protease activity. It specifically inhibits enzymes like papain and cathepsin L, albeit with lower affinities compared to other cystatins. This unique inhibition mechanism suggests a specialized function in immune regulation, particularly within the hematopoietic system.

Therapeutic significance:

Understanding the role of Cystatin-F could open doors to potential therapeutic strategies. Its involvement in modulating protease activity and immune regulation highlights its potential as a target for developing treatments aimed at immune-related disorders.

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