Focused On-demand Library for Structural maintenance of chromosomes flexible hinge domain-containing protein 1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

We employ our advanced, specialised process to create targeted 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.

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

Reaxense

upacc

A6NHR9

UPID:

SMHD1_HUMAN

Alternative names:

Alternative UPACC:

A6NHR9; O75141; Q6AHX6; Q6ZTQ8; Q9H6Q2; Q9UG39

Background:

Structural maintenance of chromosomes flexible hinge domain-containing protein 1 (SMCHD1) is a non-canonical member of the SMC protein family, crucial for epigenetic silencing and chromatin architecture regulation. It promotes heterochromatin formation, playing a pivotal role in chromosome X inactivation in females and silencing of specific autosomal loci, such as the DUX4 locus. SMCHD1's ATPase activity suggests its involvement in chromatin manipulation in an ATP-dependent manner, essential for gene expression regulation and DNA repair.

Therapeutic significance:

SMCHD1's mutation is linked to Facioscapulohumeral muscular dystrophy 2, a degenerative muscle disease, and Bosma arhinia microphthalmia syndrome, characterized by severe facial and sensory abnormalities. Understanding SMCHD1's role could lead to novel therapeutic strategies for these conditions, highlighting its potential as a target for drug discovery in genetic and epigenetic disorders.