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 carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Our partner Reaxense helps in synthesizing and delivering these compounds.

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

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.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages 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.