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 pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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.

We employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

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.