AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Palmitoyltransferase ZDHHC18

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.

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.

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 use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

 Fig. 1. The sreening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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

Q9NUE0

UPID:

ZDH18_HUMAN

Alternative names:

DHHC domain-containing cysteine-rich protein 18; Zinc finger DHHC domain-containing protein 18

Alternative UPACC:

Q9NUE0; A6NHY9; B4DQ84; Q5JYH0; Q9H020

Background:

Palmitoyltransferase ZDHHC18, also known as DHHC domain-containing cysteine-rich protein 18, plays a crucial role in cellular processes by catalyzing the addition of palmitate onto proteins like CGAS, HRAS, and LCK. This enzyme is pivotal in regulating the cGAS-STING pathway through the palmitoylation and subsequent inactivation of CGAS, highlighting its significance in immune response modulation.

Therapeutic significance:

Understanding the role of Palmitoyltransferase ZDHHC18 could open doors to potential therapeutic strategies. Its involvement in key signaling pathways and receptor regulation presents a unique opportunity for the development of novel treatments targeting immune responses and cellular signaling.

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