Focused On-demand Library for Aldehyde oxidase

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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner 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 sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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.







Alternative names:

Aldehyde oxidase 1; Azaheterocycle hydroxylase

Alternative UPACC:

Q06278; O14765; Q53RR8; Q53TV3; Q9BYF0; Q9UPG6


Aldehyde oxidase, also known as Aldehyde oxidase 1 and Azaheterocycle hydroxylase, is a versatile enzyme with broad substrate specificity. It plays a pivotal role in the metabolism of xenobiotics and drugs, especially those containing aromatic azaheterocyclic substituents. This enzyme is crucial in the bioactivation of prodrugs like famciclovir, transforming them into potent antiviral agents. Additionally, it is involved in the regulation of reactive oxygen species homeostasis and may contribute to superoxide generation and nitric oxide production.

Therapeutic significance:

Understanding the role of Aldehyde oxidase could open doors to potential therapeutic strategies. Its involvement in drug metabolism and reactive oxygen species regulation highlights its potential as a target for enhancing drug efficacy and managing oxidative stress-related conditions.

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