Focused On-demand Library for Desert hedgehog protein

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.

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.

Several key aspects differentiate our library:

Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

O43323

UPID:

DHH_HUMAN

Alternative names:

HHG-3

Alternative UPACC:

O43323; Q15794

Background:

The Desert hedgehog protein (HHG-3) is pivotal in cell-cell mediated juxtacrine signaling, promoting endothelium integrity and playing a crucial role in various developmental processes. It undergoes autoproteolysis and cholesterol transferase activity, resulting in two products that activate the PTCH1 receptor to initiate transcription of target genes. This protein is essential for normal testis development, spermatogenesis, and the formation of adult-type Leydig cells.

Therapeutic significance:

Given its involvement in 46,XY gonadal dysgenesis with minifascicular neuropathy and 46,XY sex reversal 7, understanding the role of Desert hedgehog protein could open doors to potential therapeutic strategies for these genetic disorders.