Focused On-demand Library for CTP synthase 1

Focused On-demand Libraries - Reaxense 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.

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 employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.

Our library is unique due to several crucial aspects:

Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.
By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.
The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.
Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

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.