AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for DNA dC->dU-editing enzyme APOBEC-3A

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved activity, selectivity, and safety.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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.

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

 Fig. 1. The sreening 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.

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

P31941

UPID:

ABC3A_HUMAN

Alternative names:

Phorbolin-1

Alternative UPACC:

P31941; A0AVM1; Q12807; Q5JZ93; Q9UH18

Background:

DNA dC->dU-editing enzyme APOBEC-3A, also known as Phorbolin-1, plays a crucial role in cellular defense mechanisms. It exhibits a unique ability to edit DNA by deaminating cytidine to uridine, targeting single-stranded DNA. This activity is pivotal in restricting viruses like AAV and HTLV-1, and in controlling the mobility of retrotransposons. Beyond its antiviral functions, APOBEC-3A contributes to somatic hypermutation and has implications in mitochondrial DNA mutations and epigenetic regulation of gene expression.

Therapeutic significance:

Understanding the role of DNA dC->dU-editing enzyme APOBEC-3A could open doors to potential therapeutic strategies. Its involvement in DNA editing and immune defense mechanisms positions it as a key target for developing treatments against viral infections and possibly in modulating gene expression for therapeutic purposes.

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