AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Calpain-15

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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

O75808

UPID:

CAN15_HUMAN

Alternative names:

Small optic lobes homolog

Alternative UPACC:

O75808; B1B1M4; Q2KHS2; Q8WTY9; Q9BUW0

Background:

Calpain-15, also known as Small optic lobes homolog, is a protein encoded by the gene with accession number O75808. While its specific functions in cellular processes remain to be fully elucidated, its association with the human genome suggests a significant role in neurodevelopmental pathways.

Therapeutic significance:

The protein is linked to Oculogastrointestinal neurodevelopmental syndrome, a disorder marked by neurodevelopmental challenges and physical anomalies. Understanding the role of Calpain-15 could open doors to potential therapeutic strategies for this syndrome.

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