Focused On-demand Library for Three-prime repair exonuclease 1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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 use our state-of-the-art dedicated workflow for designing focused 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 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

Q9NSU2

UPID:

TREX1_HUMAN

Alternative names:

3'-5' exonuclease TREX1; Deoxyribonuclease III

Alternative UPACC:

Q9NSU2; B2RCN9; Q8TEU2; Q9BPW1; Q9Y4X2

Background:

Three-prime repair exonuclease 1 (TREX1) functions as a major cellular 3'-to-5' DNA exonuclease, digesting single-stranded and double-stranded DNA with mismatched 3' termini. It plays a crucial role in preventing autoimmunity by metabolizing DNA fragments from endogenous retroelements and limiting CGAS activation to prevent inflammation. TREX1's association with the endoplasmic reticulum membrane and its role in micronuclear DNA degradation underscore its importance in maintaining genomic stability.

Therapeutic significance:

TREX1 is implicated in several diseases, including Aicardi-Goutieres syndrome, systemic lupus erythematosus, chilblain lupus, and retinal vasculopathy with cerebral leukoencephalopathy. Understanding TREX1's role in these conditions could lead to novel therapeutic strategies targeting its enzymatic activity or its pathway interactions to treat or manage these autoimmune and inflammatory diseases.