Focused On-demand Library for Alcohol dehydrogenase class-3

Details

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.


We utilise our cutting-edge, exclusive workflow to develop focused 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.


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
P11766

UPID:
ADHX_HUMAN

ALTERNATIVE NAMES:
Alcohol dehydrogenase 5; Alcohol dehydrogenase class chi chain; Alcohol dehydrogenase class-III; Glutathione-dependent formaldehyde dehydrogenase; S-(hydroxymethyl)glutathione dehydrogenase

ALTERNATIVE UPACC:
P11766; Q6FHR2

BACKGROUND:
The Alcohol dehydrogenase class-3 enzyme, with alternative names such as Alcohol dehydrogenase 5 and S-(hydroxymethyl)glutathione dehydrogenase, is pivotal in the oxidation of long-chain alcohols and the detoxification of formaldehyde. This enzyme's unique specificity and its role in metabolizing potentially harmful substances highlight its importance in cellular metabolism and homeostasis.

THERAPEUTIC SIGNIFICANCE:
Given ADH5's critical function in formaldehyde detoxification and its association with AMED syndrome, a condition characterized by bone marrow failure and developmental delays, the enzyme represents a promising target for therapeutic intervention. Understanding the role of ADH5 could open doors to potential therapeutic strategies, particularly for conditions stemming from or exacerbated by impaired formaldehyde clearance.

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