Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.


From a virtual chemical space containing more than 60 billion molecules, we precisely choose certain compounds. 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 top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

The method includes detailed molecular simulations of the catalytic and allosteric binding pockets, along with ensemble virtual screening that considers their conformational flexibility. In the design of modulators, structural changes induced by reaction intermediates are taken into account to enhance 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
Receptor.AI
 
UPACC
Q9C0B5

UPID:
ZDHC5_HUMAN

ALTERNATIVE NAMES:
Zinc finger DHHC domain-containing protein 5; Zinc finger protein 375

ALTERNATIVE UPACC:
Q9C0B5; Q2TGF0; Q6ZMF0; Q8TAK8; Q9H923; Q9UFI7

BACKGROUND:
The enzyme Palmitoyltransferase ZDHHC5 is integral to cellular mechanisms, mediating the palmitoylation of proteins such as NOD1, NOD2, and CD36. This post-translational modification is essential for protein localization and function, impacting cell adhesion, immune response, and fatty acid metabolism. ZDHHC5's regulation of synaptic efficacy through the palmitoylation of delta-catenin underscores its importance in neuronal activity and plasticity.

THERAPEUTIC SIGNIFICANCE:
The exploration of Palmitoyltransferase ZDHHC5's functions offers a promising avenue for therapeutic intervention. By elucidating its role in diverse biological processes, researchers can identify novel strategies to manipulate its activity, potentially leading to breakthroughs in treating diseases where cell adhesion, immune response, or metabolic regulation is compromised.

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