Focused On-demand Library for dTDP-D-glucose 4,6-dehydratase

Details

Focused On-demand Libraries - Receptor.AI 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 pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by 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.


Our top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening 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.


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
Receptor.AI
 
UPACC
O95455

UPID:
TGDS_HUMAN

ALTERNATIVE NAMES:
-

ALTERNATIVE UPACC:
O95455; Q05DQ3; Q2TU31; Q5T3Z2; Q9H1T9

BACKGROUND:
dTDP-D-glucose 4,6-dehydratase, identified by the unique identifier O95455, is integral to the production of dTDP-L-rhamnose. This enzyme catalyzes a key step in the pathway, transforming dTDP-D-glucose to dTDP-4-keto-6-deoxy-D-glucose, which is crucial for the biosynthesis of cell wall components in various organisms.

THERAPEUTIC SIGNIFICANCE:
The exploration of dTDP-D-glucose 4,6-dehydratase's function offers promising avenues for drug discovery, especially in the context of Catel-Manzke syndrome. This condition, linked to mutations affecting the gene encoding this enzyme, underscores the enzyme's potential as a therapeutic target. By targeting this enzyme, novel treatments for Catel-Manzke syndrome and related disorders could be developed, benefiting patients with these rare conditions.

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