Focused On-demand Libraries - Receptor.AI 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.


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 utilise our cutting-edge, exclusive workflow to develop 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.


Our library stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.


PARTNER
Receptor.AI
 
UPACC
Q9UH17

UPID:
ABC3B_HUMAN

ALTERNATIVE NAMES:
Phorbolin-1-related protein; Phorbolin-2/3

ALTERNATIVE UPACC:
Q9UH17; B0QYD2; O95618; Q20WL1; Q5IFJ4; Q7Z2N3; Q7Z6D6; Q9UE74

BACKGROUND:
DNA dC->dU-editing enzyme APOBEC-3B, with alternative names Phorbolin-1-related protein and Phorbolin-2/3, selectively targets single-stranded DNA to exert antiviral effects against SIV, HBV, and HTLV-1. It functions by inducing cytosine to uracil conversion in viral DNA, leading to significant mutations in the proviral genome and inhibiting retrovirus replication and retrotransposon mobility.

THERAPEUTIC SIGNIFICANCE:
Exploring the mechanisms by which DNA dC->dU-editing enzyme APOBEC-3B inhibits viral replication and retrotransposon mobility offers promising avenues for the development of novel antiviral therapies.

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