Focused On-demand Library for Palmitoyltransferase ZDHHC9

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.

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.

We employ our advanced, specialised process to create targeted libraries for enzymes.

Fig. 1. The sreening workflow of Receptor.AI

It includes comprehensive molecular simulations of the catalytic and allosteric binding pockets and the ensemble virtual screening accounting for their conformational mobility. In the case of designing modulators, the structural changes induced by reaction intermediates are taken into account to leverage 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

Q9Y397

UPID:

ZDHC9_HUMAN

Alternative names:

Zinc finger DHHC domain-containing protein 9; Zinc finger protein 379; Zinc finger protein 380

Alternative UPACC:

Q9Y397; B4F6G2; D3DTF9; Q59EK4; Q5JSW5; Q8WWS7; Q9BPY4; Q9NSP0; Q9NVL0; Q9NVR6

Background:

Palmitoyltransferase ZDHHC9, also known as Zinc finger protein 379 or 380, plays a crucial role in cellular processes by catalyzing the addition of palmitate onto proteins like HRAS and NRAS. Its activity extends to the beta-2 adrenergic receptor, influencing G protein-coupled receptor signaling. Additionally, ZDHHC9 is pivotal in the palmitoylation of the SARS-CoV-2 spike protein, enhancing viral fusion and infectivity.

Therapeutic significance:

ZDHHC9's involvement in Intellectual developmental disorder, X-linked, syndromic, Raymond type, underscores its potential as a therapeutic target. Understanding the role of Palmitoyltransferase ZDHHC9 could open doors to potential therapeutic strategies.