Focused On-demand Library for Iron-sulfur cluster assembly enzyme ISCU

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.

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.

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.

Fig. 1. The sreening workflow of Receptor.AI

Our methodology leverages molecular simulations to examine a vast array of proteins, capturing their dynamics in both isolated forms and in complexes with other proteins. Through ensemble virtual screening, we thoroughly account for the protein's conformational mobility, identifying critical binding sites within functional regions and distant allosteric locations. This detailed exploration ensures that we comprehensively assess every possible mechanism of action, with the objective of identifying novel therapeutic targets and lead compounds that span a wide spectrum of biological functions.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q9H1K1

UPID:

ISCU_HUMAN

Alternative names:

NifU-like N-terminal domain-containing protein; NifU-like protein

Alternative UPACC:

Q9H1K1; Q6P713; Q99617; Q9H1K2

Background:

The Iron-sulfur cluster assembly enzyme ISCU plays a pivotal role in mitochondrial and cytoplasmic iron-sulfur (Fe-S) cluster biogenesis. This enzyme acts as a scaffold for the assembly of [2Fe-2S] clusters, essential cofactors for numerous metabolic pathways. ISCU's involvement in the de novo synthesis of Fe-S clusters, through a complex process involving cysteine desulfurase and chaperone proteins, underscores its critical function in cellular metabolism.

Therapeutic significance:

ISCU's dysfunction is linked to Myopathy with exercise intolerance Swedish type, a metabolic disease characterized by severe exercise intolerance and lactic acidosis. Understanding the role of Iron-sulfur cluster assembly enzyme ISCU could open doors to potential therapeutic strategies for this and related mitochondrial disorders.