Focused On-demand Library for Sulfite oxidase, mitochondrial

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.

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 employ our advanced, specialised process to create targeted 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 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

P51687

UPID:

SUOX_HUMAN

Alternative names:

Alternative UPACC:

P51687

Background:

Sulfite oxidase, mitochondrial, is a pivotal enzyme in the metabolism of sulfur-containing amino acids, catalyzing the conversion of sulfite to sulfate. This reaction is crucial for the detoxification of sulfite and the proper metabolic processing of sulfur amino acids in the human body.

Therapeutic significance:

Isolated Sulfite Oxidase Deficiency (ISOD) is a severe neurometabolic disorder linked to mutations in the gene encoding sulfite oxidase. It manifests with neurological impairment, developmental delay, and often leads to early mortality. Understanding the role of Sulfite oxidase, mitochondrial could open doors to potential therapeutic strategies for ISOD, aiming to alleviate or correct the metabolic dysfunction at its root.