Focused On-demand Library for Aldehyde dehydrogenase, dimeric NADP-preferring

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.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Reaxense aids in their synthesis and provision.


The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.


Our top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost 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
P30838

UPID:
AL3A1_HUMAN

ALTERNATIVE NAMES:
ALDHIII; Aldehyde dehydrogenase 3; Aldehyde dehydrogenase family 3 member A1

ALTERNATIVE UPACC:
P30838; A8K828; Q9BT37

BACKGROUND:
The enzyme Aldehyde dehydrogenase, dimeric NADP-preferring, with alternative names ALDHIII, Aldehyde dehydrogenase 3, and Aldehyde dehydrogenase family 3 member A1, is instrumental in the detoxification pathway of acetaldehyde, a by-product of alcohol metabolism. It also plays roles in the metabolism of various biological molecules and in protecting the cornea from ultraviolet light damage by comprising about 50 percent of corneal epithelial soluble proteins.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of Aldehyde dehydrogenase, dimeric NADP-preferring unveils potential avenues for therapeutic interventions.

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