Focused On-demand Library for Nucleic acid dioxygenase ALKBH1

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.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by Reaxense.


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


Our top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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
Receptor.AI
 
UPACC
Q13686

UPID:
ALKB1_HUMAN

ALTERNATIVE NAMES:
Alkylated DNA repair protein alkB homolog 1; Alpha-ketoglutarate-dependent dioxygenase ABH1; DNA 6mA demethylase; DNA N6-methyl adenine demethylase ALKBH1; DNA lyase ABH1; DNA oxidative demethylase ALKBH1; mRNA N(3)-methylcytidine demethylase

ALTERNATIVE UPACC:
Q13686; Q8TAU1; Q9ULA7

BACKGROUND:
The protein ALKBH1, with alternative names such as Alpha-ketoglutarate-dependent dioxygenase ABH1 and DNA oxidative demethylase ALKBH1, is a key player in nucleic acid processing. It requires specific cofactors to mediate the demethylation or oxidation of nucleic acids, influencing tRNA and DNA modifications. ALKBH1's activity is pivotal in translation regulation under glucose scarcity and mitochondrial translation, enhancing the fidelity and efficiency of protein synthesis. Its ability to repair alkylated DNA and cleave DNA at abasic sites underscores its importance in maintaining genomic integrity.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Nucleic acid dioxygenase ALKBH1 could open doors to potential therapeutic strategies.

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