Focused On-demand Library for Aprataxin

Details

Focused On-demand Libraries - Receptor.AI 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.


Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by Reaxense.


The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.


We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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
Receptor.AI
 
UPACC
Q7Z2E3

UPID:
APTX_HUMAN

ALTERNATIVE NAMES:
Forkhead-associated domain histidine triad-like protein

ALTERNATIVE UPACC:
Q7Z2E3; A8MTN4; D3DRK9; D3DRL0; Q0P662; Q5T781; Q5T782; Q5T784; Q6JV81; Q6JV82; Q6JV85; Q7Z2F3; Q7Z336; Q7Z5R5; Q7Z6V7; Q7Z6V8; Q9NXM5

BACKGROUND:
Aprataxin, alternatively known as Forkhead-associated domain histidine triad-like protein, is integral to DNA repair processes, including single-strand and double-strand break repair, and base excision repair. Its ability to catalyze the release of adenylate groups linked to DNA, and to hydrolyze various nucleotide intermediates, positions it as a key player in maintaining genomic integrity. The protein's enzymatic functions are critical in preventing the accumulation of DNA repair intermediates that could potentially lead to genomic instability.

THERAPEUTIC SIGNIFICANCE:
Given its crucial role in DNA repair and the maintenance of genomic stability, Aprataxin is directly implicated in the pathogenesis of Ataxia-oculomotor apraxia syndrome. This genetic condition highlights the importance of Aprataxin in neural development and function. Exploring Aprataxin's mechanisms and interactions offers a promising avenue for developing novel therapeutic interventions for this syndrome and enhancing our understanding of DNA repair's impact on neurodegenerative diseases.

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