Focused On-demand Library for Protein-lysine 6-oxidase

Details

Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. 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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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
P28300

UPID:
LYOX_HUMAN

ALTERNATIVE NAMES:
Lysyl oxidase

ALTERNATIVE UPACC:
P28300; B2R5Q3; Q5FWF0

BACKGROUND:
Lysyl oxidase, a key enzyme responsible for the post-translational modification of collagen and elastin, is essential for the proper formation and maintenance of the extracellular matrix. By facilitating the cross-linking of collagen fibers, it ensures the tensile strength and structural stability of connective tissues. Its role extends beyond tissue architecture, influencing cellular behavior and potentially acting as a tumor suppressor.

THERAPEUTIC SIGNIFICANCE:
The involvement of Lysyl oxidase in familial thoracic aortic aneurysm 10 highlights its significance in vascular health and disease. Targeting this enzyme could offer novel approaches for the treatment of diseases characterized by weakened connective tissues, including various forms of aneurysms and potentially other related cardiovascular conditions. The exploration of Lysyl oxidase's functions and mechanisms offers a fertile ground for developing innovative therapeutic strategies.

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