Focused On-demand Library for Menin

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 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 employ our advanced, specialised process to create targeted 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

O00255

UPID:

MEN1_HUMAN

Alternative names:

Alternative UPACC:

O00255; A5HBC6; A5HBC7; A5HBC8; A5HBC9; A5HBD0; A5HBD1; A5HBD2; O00632; Q9BUF0; Q9BUK2

Background:

Menin, encoded by the gene with accession number O00255, plays a pivotal role in gene regulation, cell cycle control, and DNA repair. As an essential component of the MLL/SET1 histone methyltransferase complex, it specifically methylates 'Lys-4' of histone H3, influencing chromatin structure and gene expression. Menin's involvement in repressing telomerase expression and regulating transcription factors such as SMAD3, JUND, and NFKB highlights its multifaceted role in cellular processes.

Therapeutic significance:

Menin's mutation is directly linked to Familial multiple endocrine neoplasia type I, a disorder marked by tumors in various glands. This association, especially with hormonal hypersecretion and severe conditions like Zollinger-Ellison syndrome, underscores its potential as a target for therapeutic intervention. Understanding Menin's function and its dysregulation could lead to novel treatments for these complex endocrine disorders.