AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Choline-phosphate cytidylyltransferase A

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.

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

The procedure entails thorough molecular simulations of the catalytic and allosteric binding pockets, accompanied by ensemble virtual screening that factors in their conformational flexibility. When developing modulators, the structural modifications brought about by reaction intermediates are factored in to optimize 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

P49585

UPID:

PCY1A_HUMAN

Alternative names:

CCT-alpha; CTP:phosphocholine cytidylyltransferase A; Phosphorylcholine transferase A

Alternative UPACC:

P49585; A9LYK9; D3DXB1; Q86Y88

Background:

Choline-phosphate cytidylyltransferase A, also known as CCT-alpha, plays a pivotal role in the CDP-choline pathway, crucial for phosphatidylcholine biosynthesis. This enzyme's activity is essential for maintaining cellular membrane integrity and facilitating lipid metabolism.

Therapeutic significance:

The enzyme's mutation is linked to Spondylometaphyseal dysplasia with cone-rod dystrophy, a disorder marked by growth deficiency and visual impairment. Understanding the role of Choline-phosphate cytidylyltransferase A could open doors to potential therapeutic strategies.

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