Focused On-demand Library for A disintegrin and metalloproteinase with thrombospondin motifs 2

Details

Focused On-demand Libraries - Receptor.AI 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.


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 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 utilise our cutting-edge, exclusive workflow to develop focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize activity and selectivity.


Our library stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

PARTNER
Receptor.AI
 
UPACC
O95450

UPID:
ATS2_HUMAN

ALTERNATIVE NAMES:
Procollagen I N-proteinase; Procollagen I/II amino propeptide-processing enzyme; Procollagen N-endopeptidase

ALTERNATIVE UPACC:
O95450

BACKGROUND:
The enzyme ADAMTS2, also known as Procollagen I/II amino propeptide-processing enzyme, is integral to collagen maturation, a key component of connective tissue. By cleaving the propeptides of type I and II collagen, ADAMTS2 ensures proper collagen fibril assembly, a process vital for tissue strength and elasticity. Additionally, it regulates lysyl oxidase LOX activity, influencing collagen cross-linking.

THERAPEUTIC SIGNIFICANCE:
Mutations in ADAMTS2 are causative for a rare form of Ehlers-Danlos syndrome, underscoring its therapeutic significance. The enzyme's critical role in connective tissue health highlights the potential for developing novel therapeutic approaches targeting ADAMTS2 to treat or manage Ehlers-Danlos syndrome and possibly other collagen-related disorders.

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