AI-ACCELERATED DRUG DISCOVERY

Focused On-demand Library for Potassium voltage-gated channel subfamily H member 2

Available from Reaxense
Predicted by Alphafold

Focused On-demand Libraries - Reaxense Collaboration

Explore the Potential with AI-Driven Innovation

This comprehensive focused library is produced on demand with state-of-the-art virtual screening and parameter assessment technology driven by Receptor.AI drug discovery platform. This approach outperforms traditional methods and provides higher-quality compounds with superior activity, selectivity and safety.

We pick out particular compounds from an extensive virtual database of more than 60 billion molecules. The preparation and shipment of these compounds are facilitated by our associate 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 employ our advanced, specialised process to create targeted libraries for ion channels.

 Fig. 1. The sreening workflow of Receptor.AI

It features detailed molecular simulations of the ion channel in its native membrane environment across its open, closed, and inactivated forms, coupled with ensemble virtual screening considering conformational mobility in these states. Potential binding sites are explored within the pore, in the gating region, and at allosteric locations to encompass all potential mechanisms of action.

Several key aspects differentiate our library:

  • Receptor.AI compiles an all-encompassing dataset on the target protein, including historical experiments, literature data, known ligands, and structural insights, maximising the chances of prioritising the most pertinent compounds.
  • The platform employs state-of-the-art molecular simulations to identify potential binding sites, ensuring the focused library is primed for discovering allosteric inhibitors and binders of concealed pockets.
  • Over 50 customisable AI models, thoroughly evaluated in various drug discovery endeavours and research projects, make Receptor.AI both efficient and accurate. This technology is integral to the development of our focused libraries.
  • In addition to generating focused libraries, Receptor.AI offers a full range of services and solutions for every step of preclinical drug discovery, with a pricing model based on success, thereby reducing risk and promoting joint project success.

partner

Reaxense

upacc

Q12809

UPID:

KCNH2_HUMAN

Alternative names:

Eag homolog; Ether-a-go-go-related gene potassium channel 1; Voltage-gated potassium channel subunit Kv11.1

Alternative UPACC:

Q12809; A5H1P7; C4PFH9; D3DX04; O75418; O75680; Q708S9; Q9BT72; Q9BUT7; Q9H3P0

Background:

The Potassium voltage-gated channel subfamily H member 2, also known as Kv11.1, plays a crucial role in cardiac electrophysiology. It forms the alpha subunit of voltage-gated inwardly rectifying potassium channels, modulating heart rhythm through IKr currents. Its activity is influenced by cAMP levels and subunit assembly, with mutations affecting cardiac function.

Therapeutic significance:

Kv11.1 is implicated in Long QT syndrome 2 and Short QT syndrome 1, conditions leading to arrhythmias and sudden death. Understanding its role could pave the way for targeted therapies, potentially correcting the underlying electrical disturbances in these syndromes.

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