AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Ethanolamine-phosphate cytidylyltransferase

Available from Reaxense
Predicted by Alphafold

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.

Our selection of compounds is from a large virtual library of over 60 billion molecules. The production and distribution of these compounds are managed 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.

Our top-notch dedicated system is used to design specialised 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

Q99447

UPID:

PCY2_HUMAN

Alternative names:

CTP:phosphoethanolamine cytidylyltransferase; Phosphorylethanolamine transferase

Alternative UPACC:

Q99447; B7Z7A5; B7ZAS0; F5H8B1; Q6IBM3; Q96G08

Background:

Ethanolamine-phosphate cytidylyltransferase, known as CTP:phosphoethanolamine cytidylyltransferase or Phosphorylethanolamine transferase, plays a pivotal role in the synthesis of phosphatidylethanolamine (PE) from ethanolamine. This process is crucial for maintaining cell membrane integrity and supporting vital cellular functions such as cell division and apoptosis.

Therapeutic significance:

The protein's involvement in Spastic paraplegia 82, a neurodegenerative disorder, highlights its potential as a therapeutic target. Understanding the role of Ethanolamine-phosphate cytidylyltransferase could open doors to potential therapeutic strategies for treating this debilitating condition.

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