Focused On-demand Library for Metalloproteinase inhibitor 2

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

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

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

partner

Reaxense

upacc

P16035

UPID:

TIMP2_HUMAN

Alternative names:

CSC-21K; Tissue inhibitor of metalloproteinases 2

Alternative UPACC:

P16035; Q16121; Q93006; Q9UDF7

Background:

Metalloproteinase inhibitor 2, also known as Tissue inhibitor of metalloproteinases 2 and CSC-21K, plays a crucial role in the regulation of extracellular matrix composition. It forms complexes with metalloproteinases, including MMP-1, MMP-2, and MMP-9, and inactivates them by binding to their catalytic zinc cofactor, thus preventing the breakdown of matrix components.

Therapeutic significance:

Understanding the role of Metalloproteinase inhibitor 2 could open doors to potential therapeutic strategies. Its ability to regulate metalloproteinases suggests its potential in treating diseases characterized by excessive extracellular matrix degradation, such as arthritis and cancer metastasis.