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.


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.


Contained in the library are leading modulators, each labelled with 38 ADME-Tox and 32 physicochemical and drug-likeness qualities. In addition, each compound is illustrated with its optimal docking poses, affinity scores, and activity scores, giving a complete picture.


We employ our advanced, specialised process to create targeted libraries for ion channels.


 

Fig. 1. The screening workflow of Receptor.AI

It includes extensive molecular simulations of the channel in its native membrane environment in open, closed and inactivated forms and the ensemble virtual screening accounting for conformational mobility in each of these states. Tentative binding pockets are considered inside the pore, in the gating region and in the allosteric locations to cover the whole spectrum of possible mechanisms of action.


Our library stands out due to several important features:


  • The Receptor.AI platform compiles comprehensive data on the target protein, encompassing previous experiments, literature, known ligands, structural details, and more, leading to a higher chance of selecting the most relevant compounds.

  • Advanced molecular simulations on the platform help pinpoint potential binding sites, making the compounds in our focused library ideal for finding allosteric inhibitors and targeting cryptic pockets.

  • Receptor.AI boasts over 50 tailor-made AI models, rigorously tested and proven in various drug discovery projects and research initiatives. They are crafted for efficacy, dependability, and precision, all of which are key in creating our focused libraries.

  • Beyond creating focused libraries, Receptor.AI offers comprehensive services and complete solutions throughout the preclinical drug discovery phase. Our success-based pricing model minimises risk and maximises the mutual benefits of the project's success.


PARTNER
Receptor.AI
 
UPACC
Q15858

UPID:
SCN9A_HUMAN

ALTERNATIVE NAMES:
Neuroendocrine sodium channel; Peripheral sodium channel 1; Sodium channel protein type IX subunit alpha; Voltage-gated sodium channel subunit alpha Nav1.7

ALTERNATIVE UPACC:
Q15858; A1BUH5; Q6B4R9; Q6B4S0; Q6B4S1; Q70HX1; Q70HX2; Q8WTU1; Q8WWN4

BACKGROUND:
Nav1.7, identified as Sodium channel protein type 9 subunit alpha, mediates the sodium ion permeability essential for nerve signal transmission. It adopts different conformations based on the membrane's voltage, facilitating sodium ion flow. Its significance extends to roles in inflammatory pain development, underscored by its sensitivity to tetrodotoxin.

THERAPEUTIC SIGNIFICANCE:
The involvement of Nav1.7 in diseases such as Primary erythermalgia, congenital Indifference to pain, and Paroxysmal extreme pain disorder underscores its therapeutic relevance. Targeting Nav1.7 could offer new avenues for pain management and treatment strategies for related sodium channelopathies.

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