AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Palmitoyltransferase ZDHHC21

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.

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

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.

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

Q8IVQ6

UPID:

ZDH21_HUMAN

Alternative names:

DHHC domain-containing cysteine-rich protein 21; Zinc finger DHHC domain-containing protein 21

Alternative UPACC:

Q8IVQ6; A8KA95; D3DRI7; Q5VWG1

Background:

Palmitoyltransferase ZDHHC21, also known as DHHC domain-containing cysteine-rich protein 21, plays a crucial role in cellular processes by catalyzing the addition of palmitate onto various protein substrates. This enzyme is pivotal in palmitoylating sex steroid hormone receptors such as ESR1, PGR, and AR, influencing their plasma membrane targeting and impacting rapid intracellular signaling pathways including ERK and AKT kinases. Additionally, ZDHHC21 is involved in epidermal homeostasis and hair follicle differentiation through the palmitoylation of FYN.

Therapeutic significance:

Understanding the role of Palmitoyltransferase ZDHHC21 could open doors to potential therapeutic strategies, especially in the context of diseases related to hormone receptor signaling, skin disorders, and vascular contraction.

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