Focused On-demand Library for Hexokinase HKDC1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

We employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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

Q2TB90

UPID:

HKDC1_HUMAN

Alternative names:

Hexokinase domain-containing protein 1

Alternative UPACC:

Q2TB90; B5MDN9; Q2TB91; Q5VTC7; Q7Z373; Q8WU37; Q96EH2; Q9H5Y9

Background:

Hexokinase HKDC1, also known as Hexokinase domain-containing protein 1, plays a crucial role in glucose metabolism. It catalyzes the phosphorylation of hexose to hexose 6-phosphate, albeit at a lower level compared to other hexokinases. This enzyme is pivotal in glucose homeostasis and is implicated in hepatic lipid accumulation. Its activity is essential for maintaining whole-body glucose homeostasis, especially during pregnancy.

Therapeutic significance:

Given its involvement in glucose metabolism and a mild form of Retinitis pigmentosa 92, Hexokinase HKDC1 presents a promising target for therapeutic intervention. Understanding the role of Hexokinase HKDC1 could open doors to potential therapeutic strategies, particularly in managing glucose homeostasis and treating related retinal dystrophies.