AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Aflatoxin B1 aldehyde reductase member 2

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.

Our high-tech, dedicated method is applied to construct targeted libraries for enzymes.

 Fig. 1. The sreening 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

Reaxense

upacc

O43488

UPID:

ARK72_HUMAN

Alternative names:

AFB1 aldehyde reductase 1; Aldoketoreductase 7; Succinic semialdehyde reductase

Alternative UPACC:

O43488; O75749; Q5TG63

Background:

Aflatoxin B1 aldehyde reductase member 2, also known as AFB1 aldehyde reductase 1, Aldoketoreductase 7, and Succinic semialdehyde reductase, plays a pivotal role in cellular defense mechanisms. It catalyzes the NADPH-dependent reduction of various aldehydes, including succinic semialdehyde to gamma-hydroxybutyrate (GHB), and exhibits broad substrate specificity. This enzyme is instrumental in detoxifying harmful substances like aflatoxin B1, a potent hepatocarcinogen, by converting it into less toxic forms.

Therapeutic significance:

Understanding the role of Aflatoxin B1 aldehyde reductase member 2 could open doors to potential therapeutic strategies.

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