Focused On-demand Library for Alcohol dehydrogenase class-3

Focused On-demand Libraries - Reaxense 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. Our partner Reaxense helps in synthesizing and delivering these compounds.

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.

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

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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

Reaxense

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:

Alcohol dehydrogenase class-3 (ADH5), also known as Glutathione-dependent formaldehyde dehydrogenase, plays a crucial role in metabolizing long-chain primary alcohols and S-(hydroxymethyl)glutathione. Unlike other alcohol dehydrogenases, ADH5 is remarkably ineffective in oxidizing ethanol but is essential for the clearance of cellular formaldehyde, a known cytotoxic and carcinogenic metabolite that can induce DNA damage.

Therapeutic significance:

The involvement of ADH5 in AMED syndrome, a digenic form of bone marrow failure syndrome, underscores its therapeutic significance. The disease is linked to variants affecting ADH5 and ALDH2, leading to increased cellular sensitivity to formaldehyde and multisystem abnormalities, including hematopoietic failure. Understanding the role of ADH5 could open doors to potential therapeutic strategies for treating AMED syndrome and related conditions.