Focused On-demand Library for Deoxyribonuclease-1

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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.

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.

Our top-notch dedicated system is used to design specialised libraries for enzymes.

Fig. 1. The sreening 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.

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

Reaxense

upacc

P24855

UPID:

DNAS1_HUMAN

Alternative names:

Deoxyribonuclease I

Alternative UPACC:

P24855; B4DV35; Q14UU9; Q14UV0

Background:

Deoxyribonuclease-1, also known as Deoxyribonuclease I, plays a crucial role in the body's defense mechanisms. It is secreted by various organs and specializes in cleaving protein-free DNA. Its ability to bind to G-actin and inhibit actin polymerization is significant, alongside its involvement in apoptosis and the degradation of neutrophil extracellular traps (NETs), which are vital for pathogen containment during inflammation.

Therapeutic significance:

The protein's association with systemic lupus erythematosus highlights its therapeutic potential. Given its role in preventing the formation of obstructive blood clots by degrading NETs, understanding Deoxyribonuclease-1's function could pave the way for innovative treatments for autoimmune diseases and conditions characterized by excessive clot formation.