Focused On-demand Library for Metalloproteinase inhibitor 2

Details

Focused On-demand Libraries - Receptor.AI 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. Reaxense aids in their synthesis and provision.


The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.


We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.


 

Fig. 1. The screening 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
Receptor.AI
 
UPACC
P16035

UPID:
TIMP2_HUMAN

ALTERNATIVE NAMES:
CSC-21K; Tissue inhibitor of metalloproteinases 2

ALTERNATIVE UPACC:
P16035; Q16121; Q93006; Q9UDF7

BACKGROUND:
The protein Metalloproteinase inhibitor 2, with alternative names CSC-21K and Tissue inhibitor of metalloproteinases 2, is pivotal in controlling the activity of metalloproteinases like MMP-7, MMP-8, and MMP-13. By binding to their zinc cofactor, it irreversibly inactivates these enzymes, playing a key role in maintaining tissue integrity and repair processes.

THERAPEUTIC SIGNIFICANCE:
Exploring the function of Metalloproteinase inhibitor 2 offers a promising avenue for the development of novel therapeutic approaches. Its involvement in the regulation of enzymes that degrade the extracellular matrix positions it as a potential target in the treatment of fibrotic diseases and tumor progression.

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