Focused On-demand Library for Cyclic GMP-AMP synthase

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.

The library includes a list of the most effective modulators, each annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Furthermore, each compound is shown with its optimal docking poses, affinity scores, and activity scores, offering a detailed summary.

We use our state-of-the-art dedicated workflow for designing 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.

Our library distinguishes itself through several key aspects:

The Receptor.AI platform integrates all available data about the target protein, including past experiments, literature data, known ligands, structural information and more. This consolidated approach maximises the probability of prioritising highly relevant compounds.
The platform uses sophisticated molecular simulations to identify possible binding sites so that the compounds in the focused library are suitable for discovering allosteric inhibitors and the binders for cryptic pockets.
The platform integrates over 50 highly customisable AI models, which are thoroughly tested and validated on a multitude of commercial drug discovery programs and research projects. It is designed to be efficient, reliable and accurate. All this power is utilised when producing the focused libraries.
In addition to producing the focused libraries, Receptor.AI provides services and end-to-end solutions at every stage of preclinical drug discovery. The pricing model is success-based, which reduces your risks and leverages the mutual benefits of the project's 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.