Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 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 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 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.


PARTNER
Receptor.AI
 
UPACC
O95154

UPID:
ARK73_HUMAN

ALTERNATIVE NAMES:
AFB1 aldehyde reductase 2

ALTERNATIVE UPACC:
O95154; Q86SR4; Q8IVN6; Q8N5V6; Q8TAX1; Q9NUC3

BACKGROUND:
The enzyme Aflatoxin B1 aldehyde reductase member 3, alternatively named AFB1 aldehyde reductase 2, is pivotal in liver protection against aflatoxin B1, a known carcinogen. It achieves this by converting AFB1's toxic form to a less harmful dialcohol variant, showcasing its protective mechanism against hepatocarcinogenesis.

THERAPEUTIC SIGNIFICANCE:
Exploring the functionalities of Aflatoxin B1 aldehyde reductase member 3 offers promising avenues for developing novel therapeutic approaches aimed at safeguarding the liver from toxic agents.

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