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.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


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 screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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
Q8IUX4

UPID:
ABC3F_HUMAN

ALTERNATIVE NAMES:
Apolipoprotein B mRNA-editing enzyme catalytic polypeptide-like 3F

ALTERNATIVE UPACC:
Q8IUX4; B0QYD4; Q45F03; Q6ICH3; Q7Z2N2; Q7Z2N5

BACKGROUND:
APOBEC-3F, with its alternative name Apolipoprotein B mRNA-editing enzyme catalytic polypeptide-like 3F, is a key player in the body's defense against retroviruses and retrotransposons. It selectively targets single-stranded DNA, converting cytosine to uracil, leading to detrimental mutations in the viral genome. This action is crucial in combating viruses like HIV-1, HIV-2, and hepatitis B, showcasing its broad antiviral activity.

THERAPEUTIC SIGNIFICANCE:
The exploration of DNA dC->dU-editing enzyme APOBEC-3F's function illuminates new pathways for therapeutic intervention. Its ability to disrupt viral replication through mutation induction offers a promising avenue for the development of innovative antiviral drugs, underscoring its potential in advancing healthcare solutions.

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