Focused On-demand Library for Indian hedgehog protein

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced activity, selectivity, and safety.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed by our partner Reaxense.

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.

We use our state-of-the-art dedicated workflow for designing 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

Q14623

UPID:

IHH_HUMAN

Alternative names:

HHG-2

Alternative UPACC:

Q14623; B9EGM5; O43322; Q8N4B9

Background:

The Indian hedgehog protein, known alternatively as HHG-2, plays a pivotal role in developmental processes, including skeletal morphogenesis. It achieves this through autoproteolysis and cholesterol transferase activity, leading to the cleavage of the full-length protein and attachment of cholesterol to the N-product. This protein is integral to hedgehog paracrine signaling and is associated with VLDL particles, functioning as a circulating morphogen for maintaining endothelial cell integrity.

Therapeutic significance:

Linked to diseases such as Brachydactyly A1 and Acrocapitofemoral dysplasia, the Indian hedgehog protein's role in skeletal development underscores its potential as a target for therapeutic intervention. Understanding the mechanisms by which it influences bone formation and growth could pave the way for novel treatments for these genetic disorders.