AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Calpain-3

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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We utilise our cutting-edge, exclusive workflow to develop 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

P20807

UPID:

CAN3_HUMAN

Alternative names:

Calcium-activated neutral proteinase 3; Calpain L3; Calpain p94; Muscle-specific calcium-activated neutral protease 3; New calpain 1

Alternative UPACC:

P20807; A6H8K6; Q7L4R0; Q9BQC8; Q9BTU4; Q9Y5S6; Q9Y5S7

Background:

Calpain-3, also known as calcium-activated neutral proteinase 3, plays a pivotal role in muscle function through its calcium-regulated non-lysosomal thiol-protease activity. It is involved in the proteolytic cleavage of CTBP1 and the degradation of p53/TP53, highlighting its significance in cellular processes.

Therapeutic significance:

Calpain-3's mutation is linked to muscular dystrophy, limb-girdle, autosomal recessive 1, and autosomal dominant 4, diseases characterized by muscle weakness and atrophy. Understanding Calpain-3's role could lead to novel therapeutic strategies for these muscular dystrophies.

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