Focused On-demand Library for Aprataxin

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.

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.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal 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

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, encoded by the gene with accession number Q7Z2E3, is a DNA-binding protein pivotal in repairing single-strand DNA breaks, double-strand DNA breaks, and base excision repair. It plays a crucial role in resolving abortive DNA ligation intermediates, thereby ensuring genomic stability by facilitating the repair of DNA damages induced by reactive oxygen species. Aprataxin's enzymatic activity is essential for the hydrolysis of various DNA and RNA intermediates, showcasing its versatility in cellular repair mechanisms.

Therapeutic significance:

The protein's association with Ataxia-oculomotor apraxia syndrome, a genetic disorder characterized by early-onset cerebellar ataxia, oculomotor apraxia, early areflexia, and late peripheral neuropathy, underscores its therapeutic significance. Understanding the role of Aprataxin could open doors to potential therapeutic strategies for treating this debilitating syndrome and possibly other related neurological disorders.