Focused On-demand Library for CTP synthase 1

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.

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.

The library features a range of promising modulators, each detailed with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Plus, each compound is presented with its ideal docking poses, affinity scores, and activity scores, ensuring a thorough insight.

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.

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

P17812

UPID:

PYRG1_HUMAN

Alternative names:

CTP synthetase 1; UTP--ammonia ligase 1

Alternative UPACC:

P17812; B4DR64; D3DPW1; Q5VW67; Q96GK6

Background:

CTP synthase 1, also known as CTP synthetase 1 or UTP--ammonia ligase 1, plays a pivotal role in the de novo synthesis of CTP, a vital precursor for DNA, RNA, and phospholipids. This enzyme catalyzes the ATP-dependent transformation of UTP to CTP using L-glutamine or ammonia as a nitrogen source, essential for the proliferation of activated lymphocytes and, consequently, immunity.

Therapeutic significance:

The enzyme's malfunction is directly linked to Immunodeficiency 24, a severe condition marked by an impaired adaptive immunity, leading to chronic viral and bacterial infections. The disease stems from a specific genetic mutation affecting CTP synthase 1, highlighting its critical role in immune response and presenting a targeted opportunity for therapeutic intervention.