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.


We utilise our cutting-edge, exclusive workflow to develop focused libraries.


 

Fig. 1. The screening workflow of Receptor.AI

Our methodology leverages molecular simulations to examine a vast array of proteins, capturing their dynamics in both isolated forms and in complexes with other proteins. Through ensemble virtual screening, we thoroughly account for the protein's conformational mobility, identifying critical binding sites within functional regions and distant allosteric locations. This detailed exploration ensures that we comprehensively assess every possible mechanism of action, with the objective of identifying novel therapeutic targets and lead compounds that span a wide spectrum of biological functions.


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
Q9UHW9

UPID:
S12A6_HUMAN

ALTERNATIVE NAMES:
Electroneutral potassium-chloride cotransporter 3; K-Cl cotransporter 3

ALTERNATIVE UPACC:
Q9UHW9; A0AV76; Q2VI00; Q7Z2E7; Q7Z4G5; Q8TDD4; Q9UFR2; Q9Y642; Q9Y665

BACKGROUND:
The K-Cl cotransporter 3, encoded by the Solute carrier family 12 member 6 gene, is essential for regulating cell volume by mediating potassium-chloride cotransport. This function is crucial in various physiological processes, ensuring cellular homeostasis.

THERAPEUTIC SIGNIFICANCE:
Understanding the role of Solute carrier family 12 member 6 could open doors to potential therapeutic strategies. Its involvement in disorders like Agenesis of the corpus callosum and Charcot-Marie-Tooth disease underscores its potential as a target for developing treatments for neuropathies and developmental brain disorders.

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