AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Cysteine desulfurase

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better activity, selectivity, and safety.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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.

We use our state-of-the-art dedicated workflow for designing focused 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 is unique due to several crucial aspects:

  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

Q9Y697

UPID:

NFS1_HUMAN

Alternative names:

-

Alternative UPACC:

Q9Y697; B3KMA5; B4DXK9; E1P5R8; F5GYK5; Q6P0L8; Q9NTZ5; Q9Y481

Background:

Cysteine desulfurase plays a pivotal role in mitochondrial function by catalyzing the desulfuration of L-cysteine to L-alanine. This process is crucial for the assembly of iron-sulfur clusters, which are essential components of various mitochondrial enzymes involved in energy production. The protein's activity facilitates the formation of a cysteine persulfide intermediate, further advancing the synthesis of [2Fe-2S] clusters, a foundational step in mitochondrial iron-sulfur protein biogenesis.

Therapeutic significance:

The association of cysteine desulfurase with Combined oxidative phosphorylation deficiency 52, a mitochondrial disorder characterized by lactic acidemia and multisystem organ failure, underscores its therapeutic potential. Targeting the protein's function could lead to novel treatments for this and related mitochondrial diseases, offering hope for patients suffering from these challenging conditions.

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