Focused On-demand Library for Chymotrypsin-like elastase family member 1

Details

Focused On-demand Libraries - Receptor.AI 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.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated 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 use our state-of-the-art dedicated workflow for designing 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
Q9UNI1

UPID:
CELA1_HUMAN

ALTERNATIVE NAMES:
Elastase-1; Pancreatic elastase 1

ALTERNATIVE UPACC:
Q9UNI1; Q5MLF0; Q6DJT0; Q6ISM6

BACKGROUND:
The protein known as Chymotrypsin-like elastase family member 1, with alternative names Elastase-1 and Pancreatic elastase 1, and identified by the unique identifier Q9UNI1, is pivotal in human physiology due to its specific action on elastin. This action is essential for maintaining the integrity and function of various tissues by allowing them to return to their original shape after stretching or contracting.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Chymotrypsin-like elastase family member 1 could open doors to potential therapeutic strategies. Given its critical function in elastin metabolism, targeting this enzyme could offer new avenues for treating diseases characterized by impaired elasticity or excessive tissue repair, such as pulmonary diseases and skin disorders. Research into this protein's activity could thus pave the way for groundbreaking treatments.

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