Focused On-demand Library for Mannose-6-phosphate isomerase

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 effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance activity and selectivity.

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

P34949

UPID:

MPI_HUMAN

Alternative names:

Phosphohexomutase; Phosphomannose isomerase

Alternative UPACC:

P34949; A8K8K9; Q96AB0

Background:

Mannose-6-phosphate isomerase, also known as Phosphomannose isomerase and Phosphohexomutase, plays a pivotal role in glycoprotein biosynthesis. This enzyme is crucial for the synthesis of GDP-mannose and dolichol-phosphate-mannose, essential substrates for mannosyl transfer reactions. These reactions are integral to the proper folding and functioning of glycoproteins, which are involved in numerous cellular processes.

Therapeutic significance:

The enzyme's dysfunction is linked to Congenital disorder of glycosylation 1B (CDG1B), a condition characterized by a wide array of symptoms including developmental anomalies, psychomotor retardation, and immunodeficiency. Understanding the role of Mannose-6-phosphate isomerase could open doors to potential therapeutic strategies for treating CDG1B by targeting the underlying glycosylation defects.