AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for CTP synthase 2

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

The specialised, focused library is developed on demand with the most recent virtual screening and parameter assessment technology, guided by the Receptor.AI drug discovery platform. This approach exceeds the capabilities of traditional methods and offers compounds with higher activity, selectivity, and safety.

The compounds are cherry-picked from the vast virtual chemical space of over 60B molecules. The synthesis and delivery of compounds is facilitated by our partner Reaxense.

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.

We utilise our cutting-edge, exclusive workflow to develop focused 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 stands out due to several important features:

  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.
  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.
  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.
  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.

partner

Reaxense

upacc

Q9NRF8

UPID:

PYRG2_HUMAN

Alternative names:

CTP synthetase 2; UTP--ammonia ligase 2

Alternative UPACC:

Q9NRF8; B3KWM2; Q9BRI0; Q9H809; Q9H8K9

Background:

CTP synthase 2, also known as UTP--ammonia ligase 2, plays a pivotal role in nucleotide biosynthesis by catalyzing the ATP-dependent conversion of UTP to CTP, utilizing L-glutamine or ammonia as nitrogen sources. This enzyme is crucial for the synthesis of cytosine nucleotides, serving as the rate-limiting step in this biochemical pathway.

Therapeutic significance:

Understanding the role of CTP synthase 2 could open doors to potential therapeutic strategies. Its central function in nucleotide biosynthesis makes it a potential target for interventions in diseases where nucleotide balance is disrupted.

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