Focused On-demand Library for DNA oxidative demethylase ALKBH2

Available from Reaxense
Predicted by Alphafold

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.

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.

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 sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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.







Alternative names:

Alkylated DNA repair protein alkB homolog 2; Alpha-ketoglutarate-dependent dioxygenase alkB homolog 2; Oxy DC1

Alternative UPACC:

Q6NS38; A4PET2; Q5XLE3


DNA oxidative demethylase ALKBH2, also known as Alkylated DNA repair protein alkB homolog 2 and Alpha-ketoglutarate-dependent dioxygenase alkB homolog 2, plays a crucial role in repairing alkylated nucleic acid bases. It preferentially processes double-stranded DNA, using molecular oxygen, 2-oxoglutarate, and iron to oxidize alkyl groups, thus regenerating undamaged bases. ALKBH2 acts as a genomic integrity gatekeeper under alkylation stress, efficiently repairing lesions in ribosomal DNA that can severely impair transcription.

Therapeutic significance:

Understanding the role of DNA oxidative demethylase ALKBH2 could open doors to potential therapeutic strategies.

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