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

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.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

Our high-tech, dedicated method is applied to construct targeted 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 is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

partner

Reaxense

upacc

Q16822

UPID:

PCKGM_HUMAN

Alternative names:

Alternative UPACC:

Q16822; B4DW73; O43253; Q86U01; Q9BV62

Background:

Phosphoenolpyruvate carboxykinase [GTP], mitochondrial (PEPCK-M), encoded by the gene with accession number Q16822, plays a pivotal role in gluconeogenesis. It catalyzes the conversion of oxaloacetate to phosphoenolpyruvate, a critical step in the metabolic pathway that generates glucose from lactate and other precursors. This enzyme's activity is essential for maintaining glucose homeostasis, especially during fasting states.

Therapeutic significance:

PEPCK-M deficiency, a metabolic disorder characterized by impaired gluconeogenesis, highlights the enzyme's crucial role in energy metabolism. The condition manifests with hypotonia, hepatomegaly, and hypoglycemia, underscoring the potential of targeting PEPCK-M for therapeutic interventions in metabolic diseases.