AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Palmitoyltransferase ZDHHC13

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

Our detailed focused library is generated on demand with advanced virtual screening and parameter assessment technology powered by the Receptor.AI drug discovery platform. This method surpasses traditional approaches, delivering compounds of better quality with enhanced 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.

In the library, a selection of top modulators is provided, each marked with 38 ADME-Tox and 32 parameters related to physicochemical properties and drug-likeness. Also, every compound comes with its best docking poses, affinity scores, and activity scores, providing a comprehensive overview.

Our high-tech, dedicated method is applied to construct 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.

Several key aspects differentiate our library:

  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q8IUH4

UPID:

ZDH13_HUMAN

Alternative names:

Huntingtin-interacting protein 14-related protein; Huntingtin-interacting protein HIP3RP; Putative MAPK-activating protein PM03; Putative NF-kappa-B-activating protein 209; Zinc finger DHHC domain-containing protein 13

Alternative UPACC:

Q8IUH4; Q7Z2D3; Q86VK2; Q9NV30; Q9NV99

Background:

Palmitoyltransferase ZDHHC13, also known as Huntingtin-interacting protein 14-related protein, plays a crucial role in cellular processes by catalyzing the addition of palmitate onto various protein substrates. This enzyme is specifically responsible for the palmitoylation of HTT and GAD2, indicating its significant role in protein modification and interaction.

Therapeutic significance:

Understanding the role of Palmitoyltransferase ZDHHC13 could open doors to potential therapeutic strategies. Its involvement in critical protein interactions and modifications underlines its potential as a target in drug discovery, aiming to modulate its activity for therapeutic benefits.

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