AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Heme oxygenase 1

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

 Fig. 1. The sreening 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.

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

P09601

UPID:

HMOX1_HUMAN

Alternative names:

-

Alternative UPACC:

P09601

Background:

Heme oxygenase 1, encoded by the gene with accession number P09601, plays a crucial role in the oxidative cleavage of heme, producing carbon monoxide, biliverdin IXalpha, and ferrous iron. This process is vital for cellular protection against apoptosis, particularly in conditions of excess free heme. Additionally, during SARS-CoV-2 infection, it promotes autophagy, highlighting its significance in viral response mechanisms.

Therapeutic significance:

Heme oxygenase 1 deficiency is a severe condition marked by persistent hemolytic anemia, asplenia, and organ damage, underscoring the protein's critical protective functions. Understanding the role of Heme oxygenase 1 could open doors to potential therapeutic strategies, especially for conditions related to impaired stress hematopoiesis and viral infections.

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