Focused On-demand Library for GTP cyclohydrolase 1

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.

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 our associate Reaxense.

Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.

We utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.

Our library stands out due to several important features:

The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

P30793

UPID:

GCH1_HUMAN

Alternative names:

GTP cyclohydrolase I

Alternative UPACC:

P30793; Q6FHY7; Q9Y4I8

Background:

GTP cyclohydrolase 1, also known as GTP cyclohydrolase I, plays a pivotal role in the biosynthesis of tetrahydrobiopterin (BH4), a critical cofactor in the production of neurotransmitters such as dopamine and serotonin. This enzyme's activity is essential in various physiological processes, including nitric oxide synthesis in endothelial cells and potentially in modifying pain sensitivity.

Therapeutic significance:

The enzyme's deficiency is linked to diseases such as Hyperphenylalaninemia, BH4-deficient, B, characterized by severe neurological symptoms, and Dopa-responsive dystonia, a movement disorder alleviated by L-DOPA treatment. Understanding GTP cyclohydrolase 1's role could lead to novel therapeutic strategies for these conditions.