Focused On-demand Library for Macrophage metalloelastase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher 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.

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.

Our high-tech, dedicated method is applied to construct targeted 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.

Key features that set our library apart include:

The Receptor.AI platform integrates extensive information about the target protein, such as historical experiments, academic research, known ligands, and structural insights, thereby increasing the likelihood of identifying highly relevant compounds.
The platform’s sophisticated molecular simulations are designed to discover potential binding sites, ensuring that our focused library is optimal for the discovery of allosteric inhibitors and binders for cryptic pockets.
With over 50 customisable AI models, verified through extensive testing in commercial drug discovery and research, Receptor.AI is efficient, reliable, and precise. These models are essential in the production of our focused libraries.
Receptor.AI not only produces focused libraries but also provides full services and solutions at every stage of preclinical drug discovery, with a success-based pricing structure that aligns our interests with the success of your project.

partner

Reaxense

upacc

P39900

UPID:

MMP12_HUMAN

Alternative names:

Macrophage elastase; Matrix metalloproteinase-12

Alternative UPACC:

P39900; B2R9X8; B7ZLF6; Q2M1L9

Background:

Macrophage metalloelastase, also known as Matrix metalloproteinase-12, plays a pivotal role in tissue injury and remodeling. It exhibits significant elastolytic activity, efficiently breaking down elastin. This enzyme demonstrates a preference for leucine at the P1' site and favors aromatic or hydrophobic residues at the P1 site, with a particular affinity for small hydrophobic residues, especially alanine, at the P3.

Therapeutic significance:

Understanding the role of Macrophage metalloelastase could open doors to potential therapeutic strategies. Its involvement in tissue remodeling and injury repair mechanisms highlights its importance in pathological conditions, suggesting that targeting this enzyme could offer novel approaches for treating diseases associated with tissue damage and inflammation.