Focused On-demand Library for Transcriptional regulator ATRX

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

P46100

UPID:

ATRX_HUMAN

Alternative names:

ATP-dependent helicase ATRX; X-linked helicase II; X-linked nuclear protein; Znf-HX

Alternative UPACC:

P46100; D3DTE2; P51068; Q15886; Q59FB5; Q59H31; Q5H9A2; Q5JWI4; Q7Z2J1; Q9H0Z1; Q9NTS3

Background:

The Transcriptional Regulator ATRX, known for its roles in transcriptional regulation and chromatin remodeling, is pivotal in DNA replication and genomic stability. It binds to DNA tandem repeat sequences, facilitating the incorporation of histone H3.3 and remodeling G4 DNA. As a catalytic component of the ATRX:DAXX chromatin remodeling complex, ATRX is essential for the deposition of histone H3.3 in pericentric DNA repeats and telomeres, contributing to telomere integrity and genomic fidelity.

Therapeutic significance:

ATRX mutations are linked to severe disorders like Alpha-thalassemia/impaired intellectual development syndrome, X-linked, and Intellectual disability-hypotonic facies syndrome, X-linked, 1. Understanding the role of ATRX could open doors to potential therapeutic strategies, offering hope for targeted treatments in genetic disorders and cancer, where ATRX function is compromised.