Focused On-demand Library for All-trans-retinol dehydrogenase [NAD(+)] ADH4

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.


In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.


Our high-tech, dedicated method is applied to construct targeted 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
P08319

UPID:
ADH4_HUMAN

ALTERNATIVE NAMES:
Alcohol dehydrogenase 2; Alcohol dehydrogenase 4; Alcohol dehydrogenase class II pi chain

ALTERNATIVE UPACC:
P08319; A8K470; B4DIE7; C9J4A9; Q8TCD7

BACKGROUND:
The enzyme All-trans-retinol dehydrogenase [NAD(+)] ADH4, alternatively named Alcohol dehydrogenase 2, 4, and class II pi chain, is essential for the oxidative metabolism of retinol and fatty acids. It efficiently oxidizes all-trans-retinol, 9-cis-retinol, and omega-hydroxy fatty acids, leading to the formation of key metabolic intermediates. Furthermore, ADH4's ability to reduce benzoquinones underlines its critical role in cellular redox balance.

THERAPEUTIC SIGNIFICANCE:
Exploring the functions of All-trans-retinol dehydrogenase [NAD(+)] ADH4 unveils promising avenues for therapeutic intervention. Given its central role in metabolizing vital biological molecules, targeting ADH4 could offer innovative approaches to treat metabolic diseases or conditions associated with altered retinoid and fatty acid processing.

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