Focused On-demand Library for Palmitoyltransferase ZDHHC13

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This extensive focused library is tailor-made using the latest virtual screening and parameter assessment technology, operated by the Receptor.AI drug discovery platform. This technique is more effective than traditional methods, offering compounds with improved 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.

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

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.