AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Transmembrane ascorbate-dependent reductase CYB561

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

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

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

P49447

UPID:

CY561_HUMAN

Alternative names:

Cytochrome b-561; Cytochrome b561

Alternative UPACC:

P49447; B2RE96; B7Z775; D3DU11; Q5BJG9; Q9BU05; Q9BWR9

Background:

Transmembrane ascorbate-dependent reductase CYB561, also known as Cytochrome b-561, plays a crucial role in cellular processes by facilitating the transfer of electrons across membranes. This protein uses ascorbate as an electron donor to reduce monodehydro-L-ascorbate radical, essential for the regeneration and homeostasis of ascorbate within secretory vesicles. Its activity supports the function of intravesicular enzymes, highlighting its importance in cellular metabolism.

Therapeutic significance:

Orthostatic hypotension 2, a disorder linked to variants affecting CYB561, underscores the protein's clinical relevance. Understanding the role of Transmembrane ascorbate-dependent reductase CYB561 could open doors to potential therapeutic strategies, offering hope for patients suffering from this condition and possibly other related disorders.

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