AI-ACCELERATED DRUG DISCOVERY

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

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense 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.

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.

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.

We use our state-of-the-art dedicated workflow for designing focused libraries for enzymes.

 Fig. 1. The sreening 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

Reaxense

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:

Transient receptor potential cation channel subfamily A member 1 (TRPA1), also known as the Wasabi receptor, plays a pivotal role in detecting environmental irritants and endogenous inflammatory signals, leading to pain perception. It is activated by various compounds, including those from mustard oil, garlic, and vehicle exhaust, and shows a preference for divalent over monovalent cations. TRPA1's involvement in cold perception, oxygen sensing, and inner ear function highlights its broad physiological significance.

Therapeutic significance:

The association of TRPA1 with familial episodic pain syndrome underscores its therapeutic potential. Targeting TRPA1 could offer relief for patients suffering from this debilitating condition, emphasizing the importance of understanding its function for developing novel pain management strategies.

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