AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Calpain-5

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

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 employ our advanced, specialised process to create targeted libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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

O15484

UPID:

CAN5_HUMAN

Alternative names:

Calpain htra-3; New calpain 3

Alternative UPACC:

O15484; O00263

Background:

Calpain-5, known alternatively as Calpain htra-3 or New calpain 3, plays a pivotal role in cellular processes as a calcium-regulated non-lysosomal thiol-protease. Its unique enzymatic activity is crucial for various cellular functions, highlighting its significance in the biological landscape.

Therapeutic significance:

The protein's involvement in Vitreoretinopathy, neovascular inflammatory, a progressive autoimmune eye condition leading to blindness, underscores its therapeutic potential. Targeting Calpain-5 could offer novel interventions for managing this debilitating disease, emphasizing the importance of further research into its biological mechanisms.

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