AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Nucleic acid dioxygenase ALKBH1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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 our partner Reaxense.

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 employ our advanced, specialised process to create targeted 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.

Several key aspects differentiate our library:

  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

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:

Nucleic acid dioxygenase ALKBH1, also known as DNA 6mA demethylase, plays a crucial role in nucleic acid metabolism. It acts on DNA and tRNA, requiring molecular oxygen, alpha-ketoglutarate, and iron for its activity. ALKBH1 is involved in the demethylation of tRNAs, particularly removing N(1)-methyladenine, and regulates translation in response to glucose deprivation. It also interacts with mitochondrial tRNA, contributing to mitochondrial translation by expanding codon recognition. Additionally, ALKBH1 demethylates DNA and mRNAs, and possesses DNA lyase activity, introducing double-stranded breaks at abasic sites.

Therapeutic significance:

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

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