Focused On-demand Library for Transient receptor potential cation channel subfamily A member 1

Details

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.


We carefully select specific compounds from a vast collection of over 60 billion molecules in virtual chemical space. Reaxense helps in synthesizing and delivering these compounds.


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

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
O75762

UPID:
TRPA1_HUMAN

ALTERNATIVE NAMES:
Ankyrin-like with transmembrane domains protein 1; Transformation-sensitive protein p120; Wasabi receptor

ALTERNATIVE UPACC:
O75762; A6NIN6

BACKGROUND:
The protein known as Transient receptor potential cation channel subfamily A member 1, or TRPA1, is integral to pain detection and the response to a wide array of irritants. Its activation by electrophilic and non-electrophilic compounds, including the psychoactive component of marijuana, THC, underlines its role as an ionotropic cannabinoid receptor. TRPA1's sensitivity to environmental and inflammatory stimuli positions it as a key player in nociception and various sensory perceptions.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of TRPA1 could open doors to potential therapeutic strategies. Its direct link to familial episodic pain syndrome, characterized by severe upper body pain, highlights the critical need for targeted treatments that could alleviate symptoms and improve quality of life for affected individuals.

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