Focused On-demand Library for Copper-transporting ATPase 1

Focused On-demand Libraries - Receptor.AI 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. Reaxense aids in their synthesis and provision.


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.


Our top-notch dedicated system is used to design specialised libraries for enzymes.


 

Fig. 1. The screening workflow of Receptor.AI

It includes in-depth molecular simulations of both the catalytic and allosteric binding pockets, with ensemble virtual screening focusing on their conformational flexibility. For modulators, the process includes considering the structural shifts due to reaction intermediates to boost activity and selectivity.


Our library is unique due to several crucial aspects:


  • Receptor.AI compiles all relevant data on the target protein, such as past experimental results, literature findings, known ligands, and structural data, thereby enhancing the likelihood of focusing on the most significant compounds.

  • By utilizing advanced molecular simulations, the platform is adept at locating potential binding sites, rendering the compounds in the focused library well-suited for unearthing allosteric inhibitors and binders for hidden pockets.

  • The platform is supported by more than 50 highly specialized AI models, all of which have been rigorously tested and validated in diverse drug discovery and research programs. Its design emphasizes efficiency, reliability, and accuracy, crucial for producing focused libraries.

  • Receptor.AI extends beyond just creating focused libraries; it offers a complete spectrum of services and solutions during the preclinical drug discovery phase, with a success-dependent pricing strategy that reduces risk and fosters shared success in the project.

PARTNER
Receptor.AI
 
UPACC
Q04656

UPID:
ATP7A_HUMAN

ALTERNATIVE NAMES:
Copper pump 1; Menkes disease-associated protein

ALTERNATIVE UPACC:
Q04656; B1AT72; O00227; O00745; Q9BYY8

BACKGROUND:
The Copper-transporting ATPase 1 plays a dual role in neuron function and survival, regulating copper efflux and supplying Cu(+) ions to essential enzymes. Its localization shifts from the trans-Golgi network to the plasma membrane in response to copper levels, illustrating its dynamic role in cellular copper management.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Copper-transporting ATPase 1 could open doors to potential therapeutic strategies. Its direct involvement in diseases like Menkes disease and Occipital horn syndrome positions it as a key target for developing treatments aimed at restoring normal copper metabolism and preventing neurodegeneration.

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