Focused On-demand Library for Aggrecan core protein

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.

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.

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 use our state-of-the-art dedicated workflow for designing focused libraries.

Fig. 1. The sreening workflow of Receptor.AI

Our strategy employs molecular simulations to explore an extensive range of proteins, capturing their dynamics both individually and within complexes with other proteins. Through ensemble virtual screening, we address proteins' conformational mobility, uncovering key binding sites at both functional regions and remote allosteric locations. This comprehensive investigation ensures a thorough assessment of all potential mechanisms of action, with the goal of discovering innovative therapeutic targets and lead molecules across across diverse biological functions.

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

P16112

UPID:

PGCA_HUMAN

Alternative names:

Cartilage-specific proteoglycan core protein; Chondroitin sulfate proteoglycan core protein 1

Alternative UPACC:

P16112; B9EK55; E7ENV9; E7EX88; H0YM81; Q13650; Q9UCD3; Q9UCP4; Q9UCP5; Q9UDE0

Background:

Aggrecan core protein, also known as Cartilage-specific proteoglycan core protein and Chondroitin sulfate proteoglycan core protein 1, plays a pivotal role in the extracellular matrix of cartilaginous tissues. Its primary function is to resist compression in cartilage, facilitated by its ability to bind avidly to hyaluronic acid through an N-terminal globular region.

Therapeutic significance:

The aggrecan core protein is implicated in several congenital chondrodysplasias, including Spondyloepiphyseal dysplasia type Kimberley, Spondyloepimetaphyseal dysplasia, aggrecan type, and conditions involving short stature and advanced bone age with or without early-onset osteoarthritis and/or osteochondritis dissecans. Understanding the role of aggrecan core protein could open doors to potential therapeutic strategies for these diseases.