Focused On-demand Library for Cysteine desulfurase

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.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

Our top-notch dedicated system is used to design specialised 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 distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's success.

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.