AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Palmitoyltransferase ZDHHC12

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.

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.

The library includes a list of the most promising modulators annotated with 38 ADME-Tox and 32 physicochemical and drug-likeness parameters. Also, each compound is presented with its optimal docking poses, affinity scores, and activity scores, providing a comprehensive overview.

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

Q96GR4

UPID:

ZDH12_HUMAN

Alternative names:

DHHC domain-containing cysteine-rich protein 12; Zinc finger DHHC domain-containing protein 12; Zinc finger protein 400

Alternative UPACC:

Q96GR4; A6NH95; B2RE03; Q5T265; Q5T267; Q5T268; Q86VT5; Q96T09

Background:

Palmitoyltransferase ZDHHC12, also known as DHHC domain-containing cysteine-rich protein 12, plays a crucial role in cellular processes by catalyzing the addition of palmitate onto various protein substrates. Its activity towards gephyrin/GPHN is essential for synaptic clustering and gamma-aminobutyric acid receptor clustering, indirectly influencing GABAergic synaptic transmission. Additionally, ZDHHC12 inhibits the NLRP3 inflammasome by mediating NLRP3 palmitoylation, leading to its degradation.

Therapeutic significance:

Understanding the role of Palmitoyltransferase ZDHHC12 could open doors to potential therapeutic strategies.

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