Focused On-demand Library for Methionine-R-sulfoxide reductase B3

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.

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.

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

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

Q8IXL7

UPID:

MSRB3_HUMAN

Alternative names:

Alternative UPACC:

Q8IXL7; B4DR19; B7ZAQ0; Q6UXS2

Background:

Methionine-R-sulfoxide reductase B3 plays a crucial role in cellular protection against oxidative stress by catalyzing the reduction of methionine sulfoxide to methionine. Its activity is pivotal in maintaining protein function and cellular homeostasis. Isoform 2 of this enzyme is specifically essential for auditory processes, highlighting its unique role in hearing.

Therapeutic significance:

The association of Methionine-R-sulfoxide reductase B3 with autosomal recessive deafness, specifically Deafness, autosomal recessive, 74, underscores its therapeutic potential. Targeting the pathways involving this enzyme could lead to innovative treatments for sensorineural deafness, offering hope for individuals suffering from this profound hearing loss.