Focused On-demand Library for A disintegrin and metalloproteinase with thrombospondin motifs 3

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.

From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. Our collaborator, Reaxense, aids in their synthesis and provision.

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.

We utilise our cutting-edge, exclusive workflow to develop focused 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

O15072

UPID:

ATS3_HUMAN

Alternative names:

Procollagen II N-proteinase; Procollagen II amino propeptide-processing enzyme

Alternative UPACC:

O15072; A1L3U9; Q9BXZ8

Background:

A disintegrin and metalloproteinase with thrombospondin motifs 3, also known as Procollagen II N-proteinase, plays a crucial role in the cleavage of the propeptides of type II collagen, essential for fibril assembly. This specificity towards type II collagen, excluding types I and III, highlights its unique function in collagen biosynthesis.

Therapeutic significance:

The protein is implicated in Hennekam lymphangiectasia-lymphedema syndrome 3, a condition marked by severe lymphedema and facial dysmorphism. Understanding the role of A disintegrin and metalloproteinase with thrombospondin motifs 3 could open doors to potential therapeutic strategies for this autosomal recessive disease.