Focused On-demand Library for GTP cyclohydrolase 1

Focused On-demand Libraries - Receptor.AI 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 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 screening 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.


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
P30793

UPID:
GCH1_HUMAN

ALTERNATIVE NAMES:
GTP cyclohydrolase I

ALTERNATIVE UPACC:
P30793; Q6FHY7; Q9Y4I8

BACKGROUND:
GTP cyclohydrolase 1, identified by its alternative name GTP cyclohydrolase I, is crucial for synthesizing tetrahydrobiopterin (BH4). BH4 is indispensable for creating neurotransmitters like dopamine and serotonin, influencing nitric oxide synthesis in umbilical vein endothelial cells and possibly affecting pain perception.

THERAPEUTIC SIGNIFICANCE:
Deficiencies in GTP cyclohydrolase 1 manifest in disorders such as BH4-deficient Hyperphenylalaninemia and Dopa-responsive dystonia, presenting significant neurological challenges. The exploration of GTP cyclohydrolase 1's function opens avenues for developing targeted treatments for these debilitating diseases.

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