Focused On-demand Library for Plasma membrane calcium-transporting ATPase 2

Details

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.


We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by Reaxense.


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.


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


 

Fig. 1. The screening workflow of Receptor.AI

This approach involves comprehensive molecular simulations of the catalytic and allosteric binding pockets and ensemble virtual screening that accounts for their conformational flexibility. In the case of designing modulators, the structural adjustments caused by reaction intermediates are considered to improve 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
Q01814

UPID:
AT2B2_HUMAN

ALTERNATIVE NAMES:
Plasma membrane calcium ATPase isoform 2; Plasma membrane calcium pump isoform 2

ALTERNATIVE UPACC:
Q01814; O00766; Q12994; Q16818

BACKGROUND:
Plasma membrane calcium pump isoform 2 is integral for the extrusion of Ca(2+) ions from cells, playing a key role in Ca(2+) signaling in both excitable and non-excitable cells. It ensures the rapid return of Ca(2+) concentrations to resting levels, crucial for long-term depression induction and motor learning. Additionally, it regulates Ca(2+) levels in the vestibular system, affecting the formation of otoconia and maintaining hearing and balance.

THERAPEUTIC SIGNIFICANCE:
Given its critical function in regulating intracellular Ca(2+) levels and its essential role in the auditory and vestibular systems, Plasma membrane calcium pump isoform 2 represents a promising target for developing treatments for sensorineural hearing loss and balance disorders. Its link to Deafness, autosomal dominant, 82 highlights the potential for targeted therapy.

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