Focused On-demand Library for Deoxyribonuclease-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.


The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by Reaxense.


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


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


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
Receptor.AI
 
UPACC
P24855

UPID:
DNAS1_HUMAN

ALTERNATIVE NAMES:
Deoxyribonuclease I

ALTERNATIVE UPACC:
P24855; B4DV35; Q14UU9; Q14UV0

BACKGROUND:
Deoxyribonuclease-1, with alternative names including Deoxyribonuclease I, is integral to cellular processes such as apoptosis and the immune response. It is expressed by non-hematopoietic tissues and targets protein-free DNA. Its interaction with G-actin to prevent actin polymerization and its role in breaking down NETs underscore its importance in maintaining vascular health and preventing organ damage.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Deoxyribonuclease-1 could open doors to potential therapeutic strategies. Its involvement in systemic lupus erythematosus, through the impairment of NET degradation, suggests that targeting this protein could offer new avenues for treating autoimmune disorders and preventing the complications arising from unchecked inflammation.

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