AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Lysosomal membrane ascorbate-dependent ferrireductase CYB561A3

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

We employ our advanced, specialised process to create targeted 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.

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

Reaxense

upacc

Q8NBI2

UPID:

CYAC3_HUMAN

Alternative names:

Cytochrome b ascorbate-dependent protein 3; Cytochrome b561 family member A3; Lysosomal cytochrome b

Alternative UPACC:

Q8NBI2; B3KPU2; B4DLN9; J3KQH4; Q6PK96

Background:

Lysosomal membrane ascorbate-dependent ferrireductase CYB561A3, also known as Cytochrome b ascorbate-dependent protein 3, plays a crucial role in cellular iron homeostasis. It functions as a transmembrane reductase, utilizing ascorbate to transfer electrons across membranes, thereby reducing iron cations Fe(3+) to Fe(2+) within the lumen of the late endosome and lysosome. This process facilitates the extrusion of reduced iron to the cytoplasm, essential for various cellular functions.

Therapeutic significance:

Understanding the role of Lysosomal membrane ascorbate-dependent ferrireductase CYB561A3 could open doors to potential therapeutic strategies.

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