Focused On-demand Library for MPN domain-containing protein

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.

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.

Our top-notch dedicated system is used to design specialised 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.

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

Q8N594

UPID:

MPND_HUMAN

Alternative names:

Alternative UPACC:

Q8N594; Q96SJ0; Q9Y2P1; Q9Y2P2

Background:

The MPN domain-containing protein, identified by its unique sequence Q8N594, plays a crucial role in cellular processes. It is a probable protease, sharing similarities with other proteins in its class. Notably, it serves as a sensor for N(6)-methyladenosine (m6A) methylation on DNA, a modification critical for gene expression regulation. By recognizing and binding m6A DNA, it facilitates its degradation, as highlighted in research (PubMed:30982744).

Therapeutic significance:

Understanding the role of MPN domain-containing protein could open doors to potential therapeutic strategies. Its ability to interact with m6A-modified DNA suggests a pivotal role in gene expression pathways, which are often dysregulated in diseases.