AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Cathepsin B

Available from Reaxense
Predicted by Alphafold

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.

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.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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

 Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

P07858

UPID:

CATB_HUMAN

Alternative names:

APP secretase; Cathepsin B1

Alternative UPACC:

P07858; B3KQR5; B3KRR5; Q503A6; Q96D87

Background:

Cathepsin B, also known as APP secretase or Cathepsin B1, is a thiol protease involved in the intracellular degradation and turnover of proteins. It plays a crucial role in the solubilization of cross-linked thyroglobulin in the thyroid follicle lumen and has been implicated in tumor invasion and metastasis.

Therapeutic significance:

Cathepsin B's abnormal expression is linked to Keratolytic winter erythema, a genodermatosis with high penetrance and variable expressivity. Understanding the role of Cathepsin B could open doors to potential therapeutic strategies for this condition and its associated symptoms.

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