Focused On-demand Libraries - Receptor.AI Collaboration


Explore the Potential with AI-Driven Innovation

The focused library is created on demand with the latest virtual screening and parameter assessment technology, supported by the Receptor.AI drug discovery platform. This method is more effective than traditional methods and results in higher-quality compounds with better 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 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 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 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
P37088

UPID:
SCNNA_HUMAN

ALTERNATIVE NAMES:
Alpha-NaCH; Epithelial Na(+) channel subunit alpha; Nonvoltage-gated sodium channel 1 subunit alpha; SCNEA

ALTERNATIVE UPACC:
P37088; A5X2U9; B4E2Q5; C5HTZ0; O43271; Q6GSQ6; Q9UM64

BACKGROUND:
The epithelial Na(+) channel subunit alpha, known for its role in non-voltage-sensitive sodium transport, is essential for fluid and electrolyte homeostasis. By mediating sodium and water reabsorption in epithelial cells, it directly influences blood pressure regulation and mucus clearance in airways. Its ubiquitous presence in various organs, including the kidneys and lungs, marks its significance in physiological processes.

THERAPEUTIC SIGNIFICANCE:
Dysfunction in the Amiloride-sensitive sodium channel subunit alpha gene results in disorders like Pseudohypoaldosteronism 1B1, autosomal recessive, and Liddle syndrome 3, diseases marked by abnormal electrolyte handling and hypertension. The channel's involvement in these diseases underscores the potential of targeting it for therapeutic intervention, offering hope for patients suffering from these genetic conditions.

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