Focused On-demand Library for Cyclic GMP-AMP synthase

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.

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 our associate 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 sreening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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

Q8N884

UPID:

CGAS_HUMAN

Alternative names:

2'3'-cGAMP synthase; Mab-21 domain-containing protein 1

Alternative UPACC:

Q8N884; L0L2J9; Q14CV6; Q32NC9; Q5SWL0; Q5SWL1; Q96E45

Background:

Cyclic GMP-AMP synthase, also known as 2'3'-cGAMP synthase, plays a pivotal role in innate immunity by catalyzing the formation of cyclic GMP-AMP from ATP and GTP. This enzyme is a key DNA sensor, directly binding double-stranded DNA to trigger immune responses through the synthesis of 2',3'-cGAMP. This second messenger activates STING1, leading to the production of type-I interferon. CGAS's ability to sense foreign DNA from viruses and bacteria underscores its critical function in antiviral and antibacterial defense mechanisms.

Therapeutic significance:

Understanding the role of Cyclic GMP-AMP synthase could open doors to potential therapeutic strategies. Its central role in innate immunity and antiviral responses positions it as a promising target for developing treatments against infectious diseases and possibly modulating immune responses.