Focused On-demand Library for Glycerol kinase

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.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner 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 high-tech, dedicated method is applied to construct targeted 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 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

P32189

UPID:

GLPK_HUMAN

Alternative names:

ATP:glycerol 3-phosphotransferase

Alternative UPACC:

P32189; A6NJP5; B2R833; Q6IQ27; Q8IVR5; Q9UMP0; Q9UMP1

Background:

Glycerol kinase, encoded by the gene with accession number P32189, plays a pivotal role as a key enzyme in the regulation of glycerol uptake and metabolism. Known alternatively as ATP:glycerol 3-phosphotransferase, this protein is essential for the proper handling of glycerol within the cell, facilitating its conversion into a form that can be readily utilized in metabolic pathways.

Therapeutic significance:

Glycerol kinase deficiency (GKD) manifests in various forms, from severe developmental delay and adrenal insufficiency in its infantile form to asymptomatic adult cases. Understanding the role of Glycerol kinase could open doors to potential therapeutic strategies, offering hope for targeted interventions in metabolic disorders like GKD.