AI-ACCELERATED DRUG DISCOVERY

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

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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 our partner Reaxense.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

Our high-tech, dedicated method is applied to construct targeted 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

Q96AK3

UPID:

ABC3D_HUMAN

Alternative names:

-

Alternative UPACC:

Q96AK3; Q5JZ91; Q7Z2N2; Q7Z2N5; Q7Z2N6

Background:

The DNA dC->dU-editing enzyme APOBEC-3D is a pivotal protein in the human immune response, acting as a formidable barrier against retrovirus replication and retrotransposon mobility. It achieves this through both deaminase-dependent and -independent mechanisms, effectively inhibiting HIV-1 by inducing G-to-A hypermutations in viral DNA. This selective targeting of single-stranded DNA, without affecting double-stranded DNA or RNA, underscores its specificity and critical role in antiviral defense.

Therapeutic significance:

Understanding the role of DNA dC->dU-editing enzyme APOBEC-3D could open doors to potential therapeutic strategies. Its unique ability to induce hypermutations in viral DNA presents a novel avenue for the development of antiretroviral therapies, particularly against HIV-1. The enzyme's selective targeting mechanism also offers insights into designing drugs that could mimic or enhance its antiviral effects.

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