Focused On-demand Library for Phosphoenolpyruvate carboxykinase, cytosolic [GTP]

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior 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.

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 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

P35558

UPID:

PCKGC_HUMAN

Alternative names:

Serine-protein kinase PCK1

Alternative UPACC:

P35558; A8K437; B4DT64; Q8TCA3; Q9UJD2

Background:

Phosphoenolpyruvate carboxykinase, cytosolic [GTP], also known as Serine-protein kinase PCK1, plays a pivotal role in gluconeogenesis by catalyzing the reversible decarboxylation and phosphorylation of oxaloacetate. It regulates metabolic pathways essential for energy production and cellular homeostasis, including the citric acid cycle. Additionally, PCK1 exhibits protein kinase activity, influencing cellular processes beyond metabolism.

Therapeutic significance:

Phosphoenolpyruvate carboxykinase deficiency, cytosolic, a metabolic disorder, underscores the enzyme's critical role in gluconeogenesis and energy metabolism. Understanding PCK1's multifunctional roles could pave the way for innovative treatments targeting metabolic diseases and disorders related to energy dysregulation.